CID 507666

1-pyrrolidinebutanoic acid, 2-[[[(1s)-1-[[[2-(4-carboxy-2,6-difluorophenyl)ethyl]amino]carbonyl]-3,3-difluoropropyl]amino]carbonyl]-g-oxo-4-phenyl-, (2s,4s)-

Structural Information

Molecular Formula
C28H29F4N3O7
SMILES
C1[C@H](CN(C1C(=O)N[C@@H](CC(F)F)C(=O)NCCC2=C(C=C(C=C2F)C(=O)O)F)C(=O)CCC(=O)O)C3=CC=CC=C3
InChI
InChI=1S/C28H29F4N3O7/c29-19-10-16(28(41)42)11-20(30)18(19)8-9-33-26(39)21(13-23(31)32)34-27(40)22-12-17(15-4-2-1-3-5-15)14-35(22)24(36)6-7-25(37)38/h1-5,10-11,17,21-23H,6-9,12-14H2,(H,33,39)(H,34,40)(H,37,38)(H,41,42)/t17-,21+,22?/m1/s1
InChIKey
ZVTHGEXMFIQAQM-HWWMDGIVSA-N
Compound name
4-[2-[[(2S)-2-[[(4S)-1-(3-carboxypropanoyl)-4-phenylpyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

595.19415 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.20143 233.4
[M+Na]+ 618.18337 232.8
[M-H]- 594.18687 233.0
[M+NH4]+ 613.22797 233.2
[M+K]+ 634.15731 229.9
[M+H-H2O]+ 578.19141 220.7
[M+HCOO]- 640.19235 241.0
[M+CH3COO]- 654.20800 260.8
[M+Na-2H]- 616.16882 220.9
[M]+ 595.19360 228.0
[M]- 595.19470 228.0
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.