CID 5279004

(2s)-n-ethyl-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
C28H35F2N3O5
SMILES
CCNC(=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/C28H35F2N3O5/c1-6-31-25(37)23-27(4,5)28(29,30)15-33(23)26(38)22(35)20(14-18-10-8-7-9-11-18)32-24(36)19-12-16(2)13-21(34)17(19)3/h7-13,20,22-23,34-35H,6,14-15H2,1-5H3,(H,31,37)(H,32,36)/t20-,22-,23+/m0/s1
InChIKey
UDSXZVBGAFFAEN-ACIOBRDBSA-N
Compound name
(2S)-N-ethyl-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

26
Patents

531.25446 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.26174 223.7
[M+Na]+ 554.24368 226.9
[M-H]- 530.24718 226.9
[M+NH4]+ 549.28828 231.6
[M+K]+ 570.21762 223.8
[M+H-H2O]+ 514.25172 215.2
[M+HCOO]- 576.25266 234.8
[M+CH3COO]- 590.26831 251.0
[M+Na-2H]- 552.22913 216.1
[M]+ 531.25391 221.7
[M]- 531.25501 221.7
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