CID 6479024

Chembl140521

Structural Information

Molecular Formula
C31H31N5O7
SMILES
CC1=CC(=NO1)C(=O)NC2=CC=CN(C2=O)[C@@H](CC#C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)/C=C/C(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C31H31N5O7/c1-3-8-26(36-16-7-11-24(31(36)41)34-29(39)25-17-20(2)43-35-25)30(40)33-23(18-22-14-15-32-28(22)38)12-13-27(37)42-19-21-9-5-4-6-10-21/h1,4-7,9-13,16-17,22-23,26H,8,14-15,18-19H2,2H3,(H,32,38)(H,33,40)(H,34,39)/b13-12+/t22-,23+,26-/m0/s1
InChIKey
OAMLXQDGOIMGAF-KRGVZGDRSA-N
Compound name
benzyl (E,4S)-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxopyridin-1-yl]pent-4-ynoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

585.22235 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.22963 239.3
[M+Na]+ 608.21157 240.7
[M-H]- 584.21507 242.3
[M+NH4]+ 603.25617 236.3
[M+K]+ 624.18551 235.2
[M+H-H2O]+ 568.21961 221.0
[M+HCOO]- 630.22055 246.2
[M+CH3COO]- 644.23620 257.0
[M+Na-2H]- 606.19702 229.3
[M]+ 585.22180 233.0
[M]- 585.22290 233.0
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