CID 507699

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

Structural Information

Molecular Formula
C31H35F4N3O6
SMILES
C1CCC(C1)[C@@H](C(=O)N2C[C@@H](CC2C(=O)N[C@@H](CC(F)F)C(=O)NCCC3=C(C=C(C=C3F)C(=O)O)F)C4=CC=CC=C4)O
InChI
InChI=1S/C31H35F4N3O6/c32-22-12-19(31(43)44)13-23(33)21(22)10-11-36-28(40)24(15-26(34)35)37-29(41)25-14-20(17-6-2-1-3-7-17)16-38(25)30(42)27(39)18-8-4-5-9-18/h1-3,6-7,12-13,18,20,24-27,39H,4-5,8-11,14-16H2,(H,36,40)(H,37,41)(H,43,44)/t20-,24+,25?,27+/m1/s1
InChIKey
ASTRIAJTPSIVRW-ASNHWLCBSA-N
Compound name
4-[2-[[(2S)-2-[[(4S)-1-[(2S)-2-cyclopentyl-2-hydroxyacetyl]-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

621.2462 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 622.25348 239.9
[M+Na]+ 644.23542 236.7
[M-H]- 620.23892 242.4
[M+NH4]+ 639.28002 240.2
[M+K]+ 660.20936 233.6
[M+H-H2O]+ 604.24346 228.0
[M+HCOO]- 666.24440 245.5
[M+CH3COO]- 680.26005 264.3
[M+Na-2H]- 642.22087 224.4
[M]+ 621.24565 230.9
[M]- 621.24675 230.9
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.