CID 11979744

Benzoyl-ile-glu-gly-arg-p-nitroanilide

Structural Information

Molecular Formula
C32H43N9O9
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)C2=CC=CC=C2
InChI
InChI=1S/C32H43N9O9/c1-3-19(2)27(40-28(45)20-8-5-4-6-9-20)31(48)39-24(15-16-26(43)44)29(46)36-18-25(42)38-23(10-7-17-35-32(33)34)30(47)37-21-11-13-22(14-12-21)41(49)50/h4-6,8-9,11-14,19,23-24,27H,3,7,10,15-18H2,1-2H3,(H,36,46)(H,37,47)(H,38,42)(H,39,48)(H,40,45)(H,43,44)(H4,33,34,35)/t19-,23-,24-,27-/m0/s1
InChIKey
ZYECEUZMVSGTMR-LBDWYMBGSA-N
Compound name
(4S)-4-[[(2S,3S)-2-benzamido-3-methylpentanoyl]amino]-5-[[2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

71
References

1026
Patents

697.31836 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 698.32564 253.7
[M+Na]+ 720.30758 259.6
[M+NH4]+ 715.35218 260.4
[M+K]+ 736.28152 250.6
[M-H]- 696.31108 254.1
[M+Na-2H]- 718.29303 278.6
[M]+ 697.31781 258.9
[M]- 697.31891 258.9
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

patents stripe