CID 6478232

Chembl21082

Structural Information

Molecular Formula
C31H40FN5O7
SMILES
CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2=CC=C(C=C2)F)NC(=O)[C@H](C(C)(C)C)NC(=O)C3=NOC(=C3)C
InChI
InChI=1S/C31H40FN5O7/c1-6-43-25(38)12-11-22(17-20-13-14-33-27(20)39)34-28(40)23(16-19-7-9-21(32)10-8-19)35-30(42)26(31(3,4)5)36-29(41)24-15-18(2)44-37-24/h7-12,15,20,22-23,26H,6,13-14,16-17H2,1-5H3,(H,33,39)(H,34,40)(H,35,42)(H,36,41)/b12-11+/t20-,22+,23-,26+/m0/s1
InChIKey
JBRKSGSKGATCEA-CVVFYGBQSA-N
Compound name
ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3,3-dimethyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

613.2912 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.29848 245.3
[M+Na]+ 636.28042 241.4
[M-H]- 612.28392 249.8
[M+NH4]+ 631.32502 244.1
[M+K]+ 652.25436 241.5
[M+H-H2O]+ 596.28846 235.6
[M+HCOO]- 658.28940 255.2
[M+CH3COO]- 672.30505 266.7
[M+Na-2H]- 634.26587 236.2
[M]+ 613.29065 244.9
[M]- 613.29175 244.9
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