CID 5481086

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

Structural Information

Molecular Formula
C53H82N14O14
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](CC2=CC=C(C=C2)O)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/C53H82N14O14/c1-7-8-13-38(32(6)68)61-45(72)31(5)60-48(75)40(23-24-43(70)71)63-50(77)41(27-33-15-19-35(20-16-33)67(80)81)64-51(78)42(28-34-17-21-36(69)22-18-34)65-52(79)44(29(2)3)66-49(76)39(14-11-26-58-53(56)57)62-46(73)30(4)59-47(74)37(55)12-9-10-25-54/h15-22,29-31,37-42,44,69H,7-14,23-28,54-55H2,1-6H3,(H,59,74)(H,60,75)(H,61,72)(H,62,73)(H,63,77)(H,64,78)(H,65,79)(H,66,76)(H,70,71)(H4,56,57,58)/t30-,31-,37-,38-,39-,40-,41-,42-,44-/m0/s1
InChIKey
PWOQRNNOMXZENH-APCBVLPSSA-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-(4-hydroxyphenyl)propanoyl]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

1138.6135 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1139.6208 323.5
[M+Na]+ 1161.6027 313.7
[M-H]- 1137.6062 332.6
[M+NH4]+ 1156.6473 324.5
[M+K]+ 1177.5767 315.2
[M+H-H2O]+ 1121.6108 298.6
[M+HCOO]- 1183.6117 323.0
[M+CH3COO]- 1197.6274 323.8
[M+Na-2H]- 1159.5882 378.7
[M]+ 1138.6130 361.7
[M]- 1138.6140 361.7
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.