CID 5279006

2-pyrrolidinecarboxamide, 4,4-difluoro-1-[(2s,3s)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-1-oxo-4-phenylbutyl]-3,3-dimethyl-n-[(2s)-2-methylbutyl]-, (2s)-

Structural Information

Molecular Formula
C30H39F2N3O5
SMILES
CC[C@H](C)CNC(=O)[C@@H]1C(C(CN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)C3=C(C(=CC=C3)O)C)O)(F)F)(C)C
InChI
InChI=1S/C30H39F2N3O5/c1-6-18(2)16-33-27(39)25-29(4,5)30(31,32)17-35(25)28(40)24(37)22(15-20-11-8-7-9-12-20)34-26(38)21-13-10-14-23(36)19(21)3/h7-14,18,22,24-25,36-37H,6,15-17H2,1-5H3,(H,33,39)(H,34,38)/t18-,22-,24-,25+/m0/s1
InChIKey
FKZMLBGNPHWNIS-JYQZRRITSA-N
Compound name
(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-[(2S)-2-methylbutyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

559.28577 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.29305 231.9
[M+Na]+ 582.27499 233.1
[M-H]- 558.27849 234.3
[M+NH4]+ 577.31959 238.2
[M+K]+ 598.24893 230.3
[M+H-H2O]+ 542.28303 223.2
[M+HCOO]- 604.28397 241.4
[M+CH3COO]- 618.29962 256.1
[M+Na-2H]- 580.26044 223.0
[M]+ 559.28522 229.6
[M]- 559.28632 229.6
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