CID 5278973

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

Structural Information

Molecular Formula
C31H41F2N3O6
SMILES
CC[C@@H](COC)NC(=O)[C@@H]1C(C(CN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)C3=C(C(=CC(=C3)C)O)C)O)(F)F)(C)C
InChI
InChI=1S/C31H41F2N3O6/c1-7-21(16-42-6)34-28(40)26-30(4,5)31(32,33)17-36(26)29(41)25(38)23(15-20-11-9-8-10-12-20)35-27(39)22-13-18(2)14-24(37)19(22)3/h8-14,21,23,25-26,37-38H,7,15-17H2,1-6H3,(H,34,40)(H,35,39)/t21-,23-,25-,26+/m0/s1
InChIKey
PEOWNIQJEFZPII-BJTUFNSYSA-N
Compound name
(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-N-[(2S)-1-methoxybutan-2-yl]-3,3-dimethylpyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

589.2963 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.30358 237.4
[M+Na]+ 612.28552 238.7
[M-H]- 588.28902 240.0
[M+NH4]+ 607.33012 242.7
[M+K]+ 628.25946 236.9
[M+H-H2O]+ 572.29356 228.9
[M+HCOO]- 634.29450 246.7
[M+CH3COO]- 648.31015 262.5
[M+Na-2H]- 610.27097 228.0
[M]+ 589.29575 237.3
[M]- 589.29685 237.3
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