CID 16133591

Lqarilaverylkdqqq

Structural Information

Molecular Formula
C91H154N28O27
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(C)C)N
InChI
InChI=1S/C91H154N28O27/c1-13-47(10)72(119-82(138)55(20-17-37-103-91(100)101)106-73(129)48(11)104-76(132)56(25-30-65(94)121)107-75(131)52(93)38-43(2)3)88(144)117-61(39-44(4)5)83(139)105-49(12)74(130)118-71(46(8)9)87(143)112-59(29-34-69(125)126)80(136)108-54(19-16-36-102-90(98)99)78(134)115-63(41-50-21-23-51(120)24-22-50)85(141)114-62(40-45(6)7)84(140)109-53(18-14-15-35-92)77(133)116-64(42-70(127)128)86(142)111-57(26-31-66(95)122)79(135)110-58(27-32-67(96)123)81(137)113-60(89(145)146)28-33-68(97)124/h21-24,43-49,52-64,71-72,120H,13-20,25-42,92-93H2,1-12H3,(H2,94,121)(H2,95,122)(H2,96,123)(H2,97,124)(H,104,132)(H,105,139)(H,106,129)(H,107,131)(H,108,136)(H,109,140)(H,110,135)(H,111,142)(H,112,143)(H,113,137)(H,114,141)(H,115,134)(H,116,133)(H,117,144)(H,118,130)(H,119,138)(H,125,126)(H,127,128)(H,145,146)(H4,98,99,102)(H4,100,101,103)/t47-,48-,49-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,71-,72-/m0/s1
InChIKey
SZEJFRYLLLXNPH-TVVBJSJVSA-N
Compound name
(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

2071.1538 Da
Monoisotopic Mass

-9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2072.1611 452.0
[M+Na]+ 2094.1430 425.3
[M-H]- 2070.1465 452.1
[M+NH4]+ 2089.1876 436.6
[M+K]+ 2110.1170 427.8
[M+H-H2O]+ 2054.1511 420.9
[M+HCOO]- 2116.1520 430.7
[M+CH3COO]- 2130.1677 426.9
[M+Na-2H]- 2092.1285 466.2
[M]+ 2071.1533 377.8
[M]- 2071.1543 377.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.