CID 6476896

Chembl315951

Structural Information

Molecular Formula
C30H37FN4O8
SMILES
CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2=CC=C(C=C2)F)OC(=O)[C@H](C(C)C)NC(=O)C3=NOC(=C3)C
InChI
InChI=1S/C30H37FN4O8/c1-5-41-25(36)11-10-22(16-20-12-13-32-27(20)37)33-29(39)24(15-19-6-8-21(31)9-7-19)42-30(40)26(17(2)3)34-28(38)23-14-18(4)43-35-23/h6-11,14,17,20,22,24,26H,5,12-13,15-16H2,1-4H3,(H,32,37)(H,33,39)(H,34,38)/b11-10+/t20-,22+,24-,26-/m0/s1
InChIKey
NOGZNKUJYKEFLY-YKZLWQQASA-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]oxypropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

600.2595 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.26678 241.4
[M+Na]+ 623.24872 238.0
[M-H]- 599.25222 245.8
[M+NH4]+ 618.29332 240.6
[M+K]+ 639.22266 238.5
[M+H-H2O]+ 583.25676 231.4
[M+HCOO]- 645.25770 251.3
[M+CH3COO]- 659.27335 261.8
[M+Na-2H]- 621.23417 229.3
[M]+ 600.25895 242.8
[M]- 600.26005 242.8
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