CID 5278988

2-pyrrolidinecarboxamide, 4,4-difluoro-1-[(2s,3s)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-1-oxo-4-phenylbutyl]-3,3-dimethyl-n-(4-pyridinylmethyl)-, (2s)-

Structural Information

Molecular Formula
C32H36F2N4O5
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=CC=NC=C4)(C)C)(F)F)O
InChI
InChI=1S/C32H36F2N4O5/c1-19-14-23(20(2)25(39)15-19)28(41)37-24(16-21-8-6-5-7-9-21)26(40)30(43)38-18-32(33,34)31(3,4)27(38)29(42)36-17-22-10-12-35-13-11-22/h5-15,24,26-27,39-40H,16-18H2,1-4H3,(H,36,42)(H,37,41)/t24-,26-,27+/m0/s1
InChIKey
AULTXLTWTXOULM-DOEKTCAHSA-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-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

594.2654 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.27268 238.4
[M+Na]+ 617.25462 240.6
[M-H]- 593.25812 243.3
[M+NH4]+ 612.29922 241.5
[M+K]+ 633.22856 236.7
[M+H-H2O]+ 577.26266 227.0
[M+HCOO]- 639.26360 248.0
[M+CH3COO]- 653.27925 261.2
[M+Na-2H]- 615.24007 231.4
[M]+ 594.26485 235.8
[M]- 594.26595 235.8
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