CID 475218

Chembl422786

Structural Information

Molecular Formula
C31H35ClFN3O5
SMILES
CC1=C(C=C(C=C1O)F)C(=O)N[C@@H](CC2=CC3=CC=CC=C3C=C2)[C@@H](C(=O)N4C[C@H](C[C@H]4C(=O)NC(C)(C)C)Cl)O
InChI
InChI=1S/C31H35ClFN3O5/c1-17-23(14-22(33)15-26(17)37)28(39)34-24(12-18-9-10-19-7-5-6-8-20(19)11-18)27(38)30(41)36-16-21(32)13-25(36)29(40)35-31(2,3)4/h5-11,14-15,21,24-25,27,37-38H,12-13,16H2,1-4H3,(H,34,39)(H,35,40)/t21-,24-,25-,27-/m0/s1
InChIKey
MNWILWJJVXKUDZ-DJESZUOASA-N
Compound name
(2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-3-[(5-fluoro-3-hydroxy-2-methylbenzoyl)amino]-2-hydroxy-4-naphthalen-2-ylbutanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

583.2249 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.23218 237.5
[M+Na]+ 606.21412 239.2
[M-H]- 582.21762 242.4
[M+NH4]+ 601.25872 240.9
[M+K]+ 622.18806 234.6
[M+H-H2O]+ 566.22216 229.0
[M+HCOO]- 628.22310 242.3
[M+CH3COO]- 642.23875 259.2
[M+Na-2H]- 604.19957 230.3
[M]+ 583.22435 237.7
[M]- 583.22545 237.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.