CID 6476897

Chembl20636

Structural Information

Molecular Formula
C30H38FN5O7
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)NC(=O)C3=NOC(=C3)C
InChI
InChI=1S/C30H38FN5O7/c1-5-42-25(37)11-10-22(16-20-12-13-32-27(20)38)33-28(39)23(15-19-6-8-21(31)9-7-19)34-30(41)26(17(2)3)35-29(40)24-14-18(4)43-36-24/h6-11,14,17,20,22-23,26H,5,12-13,15-16H2,1-4H3,(H,32,38)(H,33,39)(H,34,41)(H,35,40)/b11-10+/t20-,22+,23-,26-/m0/s1
InChIKey
JSJRYDPMCHPLOL-LTXGZIODSA-N
Compound name
ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

4
Patents

599.2755 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.28278 243.1
[M+Na]+ 622.26472 239.1
[M-H]- 598.26822 247.5
[M+NH4]+ 617.30932 242.2
[M+K]+ 638.23866 239.1
[M+H-H2O]+ 582.27276 232.7
[M+HCOO]- 644.27370 253.9
[M+CH3COO]- 658.28935 265.2
[M+Na-2H]- 620.25017 231.6
[M]+ 599.27495 242.4
[M]- 599.27605 242.4
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