CID 157010069

Leptin

Structural Information

Molecular Formula
C87H138N22O28S2
SMILES
CC(C)C[C@@H](C(=N[C@@H](CCC(=N)O)C(=NCC(=N[C@@H](CO)C(=N[C@@H](CC(C)C)C(=N[C@@H](CCC(=N)O)C(=N[C@@H](CC(=O)O)C(=N[C@@H](CCSC)C(=N[C@@H](CC(C)C)C(=N[C@@H](CC1=CNC2=CC=CC=C21)C(=N[C@@H](CCC(=N)O)C(=N[C@@H](CC(C)C)C(=N[C@@H](CC(=O)O)C(=N[C@@H](CC(C)C)C(=N[C@@H](CO)C(=O)N3CCC[C@H]3C(=NCC(=N[C@@H](CS)C(=O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)N
InChI
InChI=1S/C87H138N22O28S2/c1-41(2)27-48(88)72(121)97-50(18-21-65(89)112)73(122)93-36-68(115)95-61(38-110)84(133)104-54(28-42(3)4)77(126)98-52(20-23-67(91)114)75(124)106-59(33-70(117)118)82(131)100-53(24-26-139-11)76(125)102-55(29-43(5)6)78(127)105-58(32-46-35-92-49-16-13-12-15-47(46)49)81(130)99-51(19-22-66(90)113)74(123)101-56(30-44(7)8)79(128)107-60(34-71(119)120)83(132)103-57(31-45(9)10)80(129)108-62(39-111)86(135)109-25-14-17-64(109)85(134)94-37-69(116)96-63(40-138)87(136)137/h12-13,15-16,35,41-45,48,50-64,92,110-111,138H,14,17-34,36-40,88H2,1-11H3,(H2,89,112)(H2,90,113)(H2,91,114)(H,93,122)(H,94,134)(H,95,115)(H,96,116)(H,97,121)(H,98,126)(H,99,130)(H,100,131)(H,101,123)(H,102,125)(H,103,132)(H,104,133)(H,105,127)(H,106,124)(H,107,128)(H,108,129)(H,117,118)(H,119,120)(H,136,137)/t48-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-/m0/s1
InChIKey
NRYBAZVQPHGZNS-ZSOCWYAHSA-N
Compound name
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-1-hydroxy-4-methylpentylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-1-hydroxyethylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-4-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-3-carboxy-1-[(2S)-1-[(2S)-1-[(2S)-2-[N-[2-[(1R)-1-carboxy-2-sulfanylethyl]imino-2-hydroxyethyl]-C-hydroxycarbonimidoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxy-4-methylsulfanylbutan-2-yl]imino-4-hydroxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

27120
References

0
Patents

2002.9492 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2003.9565 490.0
[M+Na]+ 2025.9384 466.4
[M-H]- 2001.9419 495.3
[M+NH4]+ 2020.9830 478.6
[M+K]+ 2041.9124 469.1
[M+H-H2O]+ 1985.9465 456.5
[M+HCOO]- 2047.9474 472.2
[M+CH3COO]- 2061.9631 467.8
[M+Na-2H]- 2023.9239 510.0
[M]+ 2002.9487 446.2
[M]- 2002.9497 446.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.