CID 5278759

Schembl6245528

Structural Information

Molecular Formula
C29H34F3N3O5
SMILES
CC1=CC(=C(C(=C1)O)C)C(=O)N[C@@H](CC2=CC(=CC=C2)F)[C@@H](C(=O)N3CC(C([C@H]3C(=O)NCC=C)(C)C)(F)F)O
InChI
InChI=1S/C29H34F3N3O5/c1-6-10-33-26(39)24-28(4,5)29(31,32)15-35(24)27(40)23(37)21(14-18-8-7-9-19(30)13-18)34-25(38)20-11-16(2)12-22(36)17(20)3/h6-9,11-13,21,23-24,36-37H,1,10,14-15H2,2-5H3,(H,33,39)(H,34,38)/t21-,23-,24+/m0/s1
InChIKey
OHDNHOVVWJUIKU-OEMFJLHTSA-N
Compound name
(2S)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethyl-N-prop-2-enylpyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

561.24506 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.25234 229.0
[M+Na]+ 584.23428 233.1
[M-H]- 560.23778 231.0
[M+NH4]+ 579.27888 235.8
[M+K]+ 600.20822 228.9
[M+H-H2O]+ 544.24232 219.9
[M+HCOO]- 606.24326 238.9
[M+CH3COO]- 620.25891 257.2
[M+Na-2H]- 582.21973 219.9
[M]+ 561.24451 226.1
[M]- 561.24561 226.1
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