CID 507667

4-[2-[[(2s)-4,4-difluoro-2-[[(4s)-1-(3-methylbutanoyl)-4-phenyl-pyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluoro-benzoic acid

Structural Information

Molecular Formula
C29H33F4N3O5
SMILES
CC(C)CC(=O)N1C[C@@H](CC1C(=O)N[C@@H](CC(F)F)C(=O)NCCC2=C(C=C(C=C2F)C(=O)O)F)C3=CC=CC=C3
InChI
InChI=1S/C29H33F4N3O5/c1-16(2)10-26(37)36-15-19(17-6-4-3-5-7-17)13-24(36)28(39)35-23(14-25(32)33)27(38)34-9-8-20-21(30)11-18(29(40)41)12-22(20)31/h3-7,11-12,16,19,23-25H,8-10,13-15H2,1-2H3,(H,34,38)(H,35,39)(H,40,41)/t19-,23+,24?/m1/s1
InChIKey
MBMOWJJGSNXFQB-DHFLCVKNSA-N
Compound name
4-[2-[[(2S)-4,4-difluoro-2-[[(4S)-1-(3-methylbutanoyl)-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

579.23566 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.24294 235.8
[M+Na]+ 602.22488 235.7
[M-H]- 578.22838 236.5
[M+NH4]+ 597.26948 237.4
[M+K]+ 618.19882 231.9
[M+H-H2O]+ 562.23292 222.9
[M+HCOO]- 624.23386 244.1
[M+CH3COO]- 638.24951 261.6
[M+Na-2H]- 600.21033 222.3
[M]+ 579.23511 230.4
[M]- 579.23621 230.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.