CID 6479022

Chembl141919

Structural Information

Molecular Formula
C29H33N5O7
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)OC4CCCC4
InChI
InChI=1S/C29H33N5O7/c1-3-7-24(34-15-6-10-22(29(34)39)32-27(37)23-16-18(2)41-33-23)28(38)31-20(17-19-13-14-30-26(19)36)11-12-25(35)40-21-8-4-5-9-21/h1,6,10-12,15-16,19-21,24H,4-5,7-9,13-14,17H2,2H3,(H,30,36)(H,31,38)(H,32,37)/b12-11+/t19-,20+,24-/m0/s1
InChIKey
GCPVVDXRFXFHGY-YIWALVRKSA-N
Compound name
cyclopentyl (E,4S)-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]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

563.238 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.24528 231.1
[M+Na]+ 586.22722 231.6
[M-H]- 562.23072 234.6
[M+NH4]+ 581.27182 230.9
[M+K]+ 602.20116 227.0
[M+H-H2O]+ 546.23526 214.6
[M+HCOO]- 608.23620 237.2
[M+CH3COO]- 622.25185 252.4
[M+Na-2H]- 584.21267 218.8
[M]+ 563.23745 223.1
[M]- 563.23855 223.1
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