CID 6478681

Chembl345023

Structural Information

Molecular Formula
C30H33N5O7
SMILES
CC[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)/C=C/C(=O)OCC2=CC=CC=C2)N3C=CC=C(C3=O)NC(=O)C4=NOC(=C4)C
InChI
InChI=1S/C30H33N5O7/c1-3-25(35-15-7-10-23(30(35)40)33-28(38)24-16-19(2)42-34-24)29(39)32-22(17-21-13-14-31-27(21)37)11-12-26(36)41-18-20-8-5-4-6-9-20/h4-12,15-16,21-22,25H,3,13-14,17-18H2,1-2H3,(H,31,37)(H,32,39)(H,33,38)/b12-11+/t21-,22+,25-/m0/s1
InChIKey
JCRZIFCWUXJHSS-CKQBFUQQSA-N
Compound name
benzyl (E,4S)-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxopyridin-1-yl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

575.238 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 576.24528 233.6
[M+Na]+ 598.22722 232.8
[M-H]- 574.23072 241.9
[M+NH4]+ 593.27182 232.4
[M+K]+ 614.20116 230.6
[M+H-H2O]+ 558.23526 222.5
[M+HCOO]- 620.23620 246.9
[M+CH3COO]- 634.25185 255.8
[M+Na-2H]- 596.21267 226.0
[M]+ 575.23745 234.6
[M]- 575.23855 234.6
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