CID 507700

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

Structural Information

Molecular Formula
C32H37F4N3O6
SMILES
C1CCC(CC1)[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/C32H37F4N3O6/c33-23-13-20(32(44)45)14-24(34)22(23)11-12-37-29(41)25(16-27(35)36)38-30(42)26-15-21(18-7-3-1-4-8-18)17-39(26)31(43)28(40)19-9-5-2-6-10-19/h1,3-4,7-8,13-14,19,21,25-28,40H,2,5-6,9-12,15-17H2,(H,37,41)(H,38,42)(H,44,45)/t21-,25+,26?,28+/m1/s1
InChIKey
RYUJTJZNSCYAOB-CNQGDYNCSA-N
Compound name
4-[2-[[(2S)-2-[[(4S)-1-[(2S)-2-cyclohexyl-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

2
Patents

635.26184 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 636.26912 244.1
[M+Na]+ 658.25106 240.0
[M-H]- 634.25456 245.2
[M+NH4]+ 653.29566 241.6
[M+K]+ 674.22500 236.5
[M+H-H2O]+ 618.25910 230.8
[M+HCOO]- 680.26004 247.0
[M+CH3COO]- 694.27569 268.1
[M+Na-2H]- 656.23651 229.3
[M]+ 635.26129 233.0
[M]- 635.26239 233.0
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

patents stripe