CID 5278758

Schembl6240878

Structural Information

Molecular Formula
C29H32F5N3O5
SMILES
CC1=C(C=CC=C1O)C(=O)N[C@@H](CC2=CC(=CC=C2)C(F)(F)F)[C@@H](C(=O)N3CC(C([C@H]3C(=O)NCC=C)(C)C)(F)F)O
InChI
InChI=1S/C29H32F5N3O5/c1-5-12-35-25(41)23-27(3,4)28(30,31)15-37(23)26(42)22(39)20(14-17-8-6-9-18(13-17)29(32,33)34)36-24(40)19-10-7-11-21(38)16(19)2/h5-11,13,20,22-23,38-39H,1,12,14-15H2,2-4H3,(H,35,41)(H,36,40)/t20-,22-,23+/m0/s1
InChIKey
ANVAIEIGLZLEMB-ACIOBRDBSA-N
Compound name
(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-[3-(trifluoromethyl)phenyl]butanoyl]-3,3-dimethyl-N-prop-2-enylpyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

597.2262 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.23348 233.7
[M+Na]+ 620.21542 237.4
[M-H]- 596.21892 232.9
[M+NH4]+ 615.26002 238.7
[M+K]+ 636.18936 233.1
[M+H-H2O]+ 580.22346 223.4
[M+HCOO]- 642.22440 239.9
[M+CH3COO]- 656.24005 260.4
[M+Na-2H]- 618.20087 225.8
[M]+ 597.22565 227.4
[M]- 597.22675 227.4
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