CID 15954053

Lys-ala-arg-val-leu-nph-glu-ala-nle-nh2

Structural Information

Molecular Formula
C49H83N15O13
SMILES
CCCC[C@@H](C(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)N
InChI
InChI=1S/C49H83N15O13/c1-8-9-14-33(40(52)67)58-41(68)29(7)57-44(71)35(20-21-38(65)66)60-47(74)37(25-30-16-18-31(19-17-30)64(76)77)61-46(73)36(24-26(2)3)62-48(75)39(27(4)5)63-45(72)34(15-12-23-55-49(53)54)59-42(69)28(6)56-43(70)32(51)13-10-11-22-50/h16-19,26-29,32-37,39H,8-15,20-25,50-51H2,1-7H3,(H2,52,67)(H,56,70)(H,57,71)(H,58,68)(H,59,69)(H,60,74)(H,61,73)(H,62,75)(H,63,72)(H,65,66)(H4,53,54,55)/t28-,29-,32-,33-,34-,35-,36-,37-,39-/m0/s1
InChIKey
DNZCQCHQAMDFGA-WBMHOGBOSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1089.6295 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1090.6368 316.9
[M+Na]+ 1112.6187 305.6
[M-H]- 1088.6222 325.0
[M+NH4]+ 1107.6633 317.2
[M+K]+ 1128.5927 308.4
[M+H-H2O]+ 1072.6268 293.0
[M+HCOO]- 1134.6277 315.8
[M+CH3COO]- 1148.6434 316.7
[M+Na-2H]- 1110.6042 372.1
[M]+ 1089.6290 352.7
[M]- 1089.6300 352.7
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.