CID 135434942

(4s)-n-[(1s)-3,3-difluoro-1-[2-[4-(5-oxo-4h-1,2,4-oxadiazol-3-yl)phenyl]ethylcarbamoyl]propyl]-1-[(2s)-2-hydroxy-3-methyl-butanoyl]-4-phenyl-pyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C30H35F2N5O6
SMILES
CC(C)[C@@H](C(=O)N1C[C@@H](CC1C(=O)N[C@@H](CC(F)F)C(=O)NCCC2=CC=C(C=C2)C3=NOC(=O)N3)C4=CC=CC=C4)O
InChI
InChI=1S/C30H35F2N5O6/c1-17(2)25(38)29(41)37-16-21(19-6-4-3-5-7-19)14-23(37)28(40)34-22(15-24(31)32)27(39)33-13-12-18-8-10-20(11-9-18)26-35-30(42)43-36-26/h3-11,17,21-25,38H,12-16H2,1-2H3,(H,33,39)(H,34,40)(H,35,36,42)/t21-,22+,23?,25+/m1/s1
InChIKey
PJZMQUNFZUIGJI-XLINIJFUSA-N
Compound name
(4S)-N-[(2S)-4,4-difluoro-1-oxo-1-[2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]ethylamino]butan-2-yl]-1-[(2S)-2-hydroxy-3-methylbutanoyl]-4-phenylpyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

599.25555 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.26283 236.1
[M+Na]+ 622.24477 234.2
[M-H]- 598.24827 240.7
[M+NH4]+ 617.28937 233.4
[M+K]+ 638.21871 232.2
[M+H-H2O]+ 582.25281 224.2
[M+HCOO]- 644.25375 243.6
[M+CH3COO]- 658.26940 260.1
[M+Na-2H]- 620.23022 225.2
[M]+ 599.25500 232.8
[M]- 599.25610 232.8
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

No patent data available for this compound.