CID 5481089

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

Structural Information

Molecular Formula
C49H82N14O13
SMILES
CCCC[C@@H](C(=O)C)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](C(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/C49H82N14O13/c1-9-10-15-34(30(8)64)57-41(67)29(7)56-44(70)36(21-22-38(65)66)59-46(72)37(25-31-17-19-32(20-18-31)63(75)76)60-47(73)39(26(2)3)62-48(74)40(27(4)5)61-45(71)35(16-13-24-54-49(52)53)58-42(68)28(6)55-43(69)33(51)14-11-12-23-50/h17-20,26-29,33-37,39-40H,9-16,21-25,50-51H2,1-8H3,(H,55,69)(H,56,70)(H,57,67)(H,58,68)(H,59,72)(H,60,73)(H,61,71)(H,62,74)(H,65,66)(H4,52,53,54)/t28-,29-,33-,34-,35-,36-,37-,39-,40-/m0/s1
InChIKey
NDMZJOSCRFGUAK-PENLGRQTSA-N
Compound name
(4S)-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]-3-methylbutanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-[[(3S)-2-oxoheptan-3-yl]amino]propan-2-yl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1074.6185 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1075.6258 317.7
[M+Na]+ 1097.6077 307.1
[M-H]- 1073.6112 326.3
[M+NH4]+ 1092.6523 318.5
[M+K]+ 1113.5817 308.6
[M+H-H2O]+ 1057.6158 293.9
[M+HCOO]- 1119.6167 317.2
[M+CH3COO]- 1133.6324 318.1
[M+Na-2H]- 1095.5932 372.6
[M]+ 1074.6180 356.9
[M]- 1074.6190 356.9
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.