CID 6477671

Chembl291276

Structural Information

Molecular Formula
C31H33F2N5O7
SMILES
CC1=CC(=NO1)C(=O)NC2=CC=CN(C2=O)[C@@H](CC3=CC(=C(C=C3)F)F)C(=O)N[C@@H](C[C@@H]4CCNC4=O)/C=C/C(=O)OC(C)C
InChI
InChI=1S/C31H33F2N5O7/c1-17(2)44-27(39)9-7-21(16-20-10-11-34-28(20)40)35-30(42)26(15-19-6-8-22(32)23(33)14-19)38-12-4-5-24(31(38)43)36-29(41)25-13-18(3)45-37-25/h4-9,12-14,17,20-21,26H,10-11,15-16H2,1-3H3,(H,34,40)(H,35,42)(H,36,41)/b9-7+/t20-,21+,26-/m0/s1
InChIKey
IDEQIHVMYCERBI-QNSPMPMTSA-N
Compound name
propan-2-yl (E,4S)-4-[[(2S)-3-(3,4-difluorophenyl)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxopyridin-1-yl]propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

625.2348 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.24208 243.8
[M+Na]+ 648.22402 244.1
[M-H]- 624.22752 250.1
[M+NH4]+ 643.26862 240.9
[M+K]+ 664.19796 241.5
[M+H-H2O]+ 608.23206 231.8
[M+HCOO]- 670.23300 253.7
[M+CH3COO]- 684.24865 267.2
[M+Na-2H]- 646.20947 232.5
[M]+ 625.23425 243.6
[M]- 625.23535 243.6
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