CID 5279002

(2s)-4,4-difluoro-1-[(2s,3s)-2-hydroxy-3-[(3-hydroxy-2,5-dimethyl-benzoyl)amino]-4-phenyl-butanoyl]-3,3-dimethyl-n-[(3-methyl-4-pyridyl)methyl]pyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C33H38F2N4O5
SMILES
CC1=CC(=C(C(=C1)O)C)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](C(=O)N3CC(C([C@H]3C(=O)NCC4=C(C=NC=C4)C)(C)C)(F)F)O
InChI
InChI=1S/C33H38F2N4O5/c1-19-13-24(21(3)26(40)14-19)29(42)38-25(15-22-9-7-6-8-10-22)27(41)31(44)39-18-33(34,35)32(4,5)28(39)30(43)37-17-23-11-12-36-16-20(23)2/h6-14,16,25,27-28,40-41H,15,17-18H2,1-5H3,(H,37,43)(H,38,42)/t25-,27-,28+/m0/s1
InChIKey
PFSNCAKBHLNXLN-RZDMPUFOSA-N
Compound name
(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-[(3-methylpyridin-4-yl)methyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

608.281 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.28828 242.2
[M+Na]+ 631.27022 244.9
[M-H]- 607.27372 247.4
[M+NH4]+ 626.31482 245.1
[M+K]+ 647.24416 241.0
[M+H-H2O]+ 591.27826 231.1
[M+HCOO]- 653.27920 251.5
[M+CH3COO]- 667.29485 265.4
[M+Na-2H]- 629.25567 234.3
[M]+ 608.28045 240.5
[M]- 608.28155 240.5
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