CID 5278977

(2s)-4,4-difluoro-1-[(2s,3s)-2-hydroxy-3-[(3-hydroxy-2,6-dimethyl-benzoyl)amino]-4-phenyl-butanoyl]-n-isobutyl-3,3-dimethyl-pyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C30H39F2N3O5
SMILES
CC1=C(C(=C(C=C1)O)C)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](C(=O)N3CC(C([C@H]3C(=O)NCC(C)C)(C)C)(F)F)O
InChI
InChI=1S/C30H39F2N3O5/c1-17(2)15-33-27(39)25-29(5,6)30(31,32)16-35(25)28(40)24(37)21(14-20-10-8-7-9-11-20)34-26(38)23-18(3)12-13-22(36)19(23)4/h7-13,17,21,24-25,36-37H,14-16H2,1-6H3,(H,33,39)(H,34,38)/t21-,24-,25+/m0/s1
InChIKey
MKOALUUPWIIWGR-GVXSCFBNSA-N
Compound name
(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,6-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-(2-methylpropyl)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 231.1
[M+Na]+ 582.27499 233.2
[M-H]- 558.27849 233.9
[M+NH4]+ 577.31959 237.8
[M+K]+ 598.24893 230.6
[M+H-H2O]+ 542.28303 222.8
[M+HCOO]- 604.28397 240.6
[M+CH3COO]- 618.29962 257.6
[M+Na-2H]- 580.26044 221.7
[M]+ 559.28522 229.3
[M]- 559.28632 229.3
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