CID 5279001

(2s)-n-butyl-4,4-difluoro-1-[(2s,3s)-2-hydroxy-3-[(3-hydroxy-2,5-dimethyl-benzoyl)amino]-4-phenyl-butanoyl]-3,3-dimethyl-pyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C30H39F2N3O5
SMILES
CCCCNC(=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/C30H39F2N3O5/c1-6-7-13-33-27(39)25-29(4,5)30(31,32)17-35(25)28(40)24(37)22(16-20-11-9-8-10-12-20)34-26(38)21-14-18(2)15-23(36)19(21)3/h8-12,14-15,22,24-25,36-37H,6-7,13,16-17H2,1-5H3,(H,33,39)(H,34,38)/t22-,24-,25+/m0/s1
InChIKey
JYRPKZRGBRVZDI-ZKMPZPQNSA-N
Compound name
(2S)-N-butyl-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

559.28577 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.29305 232.0
[M+Na]+ 582.27499 234.3
[M-H]- 558.27849 234.7
[M+NH4]+ 577.31959 238.7
[M+K]+ 598.24893 230.9
[M+H-H2O]+ 542.28303 223.2
[M+HCOO]- 604.28397 242.4
[M+CH3COO]- 618.29962 256.6
[M+Na-2H]- 580.26044 223.5
[M]+ 559.28522 230.7
[M]- 559.28632 230.7
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