PubChemLite - Bemfivastatin (C34H37FN2O6)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=C(C=C4)CO

InChI

InChI=1S/C34H37FN2O6/c1-21(2)32-31(34(43)36-26-14-8-22(20-38)9-15-26)30(23-6-4-3-5-7-23)33(24-10-12-25(35)13-11-24)37(32)17-16-27(39)18-28(40)19-29(41)42/h3-15,21,27-28,38-40H,16-20H2,1-2H3,(H,36,43)(H,41,42)/t27-,28-/m1/s1

InChIKey

PMFRPLBQEYHUMG-VSGBNLITSA-N

Compound name

(3R,5R)-7-[2-(4-fluorophenyl)-4-[[4-(hydroxymethyl)phenyl]carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	589.27083	241.5
[M+Na]+	611.25277	241.3
[M-H]-	587.25627	246.1
[M+NH4]+	606.29737	240.7
[M+K]+	627.22671	236.6
[M+H-H2O]+	571.26081	230.0
[M+HCOO]-	633.26175	251.1
[M+CH3COO]-	647.27740	256.7
[M+Na-2H]-	609.23822	231.1
[M]+	588.26300	240.8
[M]-	588.26410	240.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.27083

241.5

[M+Na]+

611.25277

241.3

[M-H]-

587.25627

246.1

[M+NH4]+

606.29737

240.7

[M+K]+

627.22671

236.6

[M+H-H2O]+

571.26081

230.0

[M+HCOO]-

633.26175

251.1

[M+CH3COO]-

647.27740

256.7

[M+Na-2H]-

609.23822

231.1

[M]+

588.26300

240.8

[M]-

588.26410

240.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Bemfivastatin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe