CID 16130756

Leu-leu-gln-leu-thr-val-trp-gly-ile-lys-gln-leu-gln-ala-arg-ile-leu-nh2

Structural Information

Molecular Formula
C94H162N26O21
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N)NC(=O)CNC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N
InChI
InChI=1S/C94H162N26O21/c1-19-52(15)75(117-73(125)45-105-81(129)69(43-56-44-104-59-27-22-21-26-57(56)59)116-90(138)74(51(13)14)118-93(141)77(55(18)121)120-89(137)68(42-50(11)12)115-85(133)64(32-35-72(99)124)110-87(135)66(40-48(7)8)113-80(128)58(96)38-46(3)4)91(139)111-60(28-23-24-36-95)83(131)108-63(31-34-71(98)123)84(132)114-67(41-49(9)10)88(136)109-62(30-33-70(97)122)82(130)106-54(17)79(127)107-61(29-25-37-103-94(101)102)86(134)119-76(53(16)20-2)92(140)112-65(78(100)126)39-47(5)6/h21-22,26-27,44,46-55,58,60-69,74-77,104,121H,19-20,23-25,28-43,45,95-96H2,1-18H3,(H2,97,122)(H2,98,123)(H2,99,124)(H2,100,126)(H,105,129)(H,106,130)(H,107,127)(H,108,131)(H,109,136)(H,110,135)(H,111,139)(H,112,140)(H,113,128)(H,114,132)(H,115,133)(H,116,138)(H,117,125)(H,118,141)(H,119,134)(H,120,137)(H4,101,102,103)/t52-,53-,54-,55+,58-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,74-,75-,76-,77-/m0/s1
InChIKey
XYCQLEZVYFTVIU-GBRBLNBESA-N
Compound name
(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-N-[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1991.2408 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1992.2481 476.0
[M+Na]+ 2014.2300 450.8
[M-H]- 1990.2335 478.3
[M+NH4]+ 2009.2746 462.9
[M+K]+ 2030.2040 453.0
[M+H-H2O]+ 1974.2381 443.3
[M+HCOO]- 2036.2390 456.5
[M+CH3COO]- 2050.2547 452.2
[M+Na-2H]- 2012.2155 495.7
[M]+ 1991.2403 423.5
[M]- 1991.2413 423.5
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.