Ortho-hydroxyatorvastatin-glucuronide (C39H45FN2O12)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C(C(=C(N1CCC(CC(CC(O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O)O)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5O

InChI

InChI=1S/C39H45FN2O12/c1-20(2)31-30(37(50)41-26-10-6-7-11-27(26)45)29(21-8-4-3-5-9-21)32(22-12-14-23(40)15-13-22)42(31)17-16-24(43)18-25(44)19-28(46)53-39-35(49)33(47)34(48)36(54-39)38(51)52/h3-15,20,24-25,28,33-36,39,43-49H,16-19H2,1-2H3,(H,41,50)(H,51,52)

InChIKey

UVABGMWXVXKANT-UHFFFAOYSA-N

Compound name

6-[7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-1,3,5-trihydroxyheptoxy]-3,4,5-trihydroxyoxane-2-carboxylic 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]+	753.302926	264.3
[M+Na]+	775.284868	270.5
[M-H]-	751.288374	266.5
[M+NH4]+	770.329473	268.0
[M+K]+	791.258808	263.7
[M+H-H2O]+	735.292910	246.0
[M+HCOO]-	797.293851	269.0
[M+CH3COO]-	811.309501	272.2
[M+Na-2H]-	773.270316	286.4
[M]+	752.29510142	291.8
[M]-	752.29619858	291.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

753.302926

264.3

[M+Na]+

775.284868

270.5

[M-H]-

751.288374

266.5

[M+NH4]+

770.329473

268.0

[M+K]+

791.258808

263.7

[M+H-H2O]+

735.292910

246.0

[M+HCOO]-

797.293851

269.0

[M+CH3COO]-

811.309501

272.2

[M+Na-2H]-

773.270316

286.4

[M]+

752.29510142

291.8

[M]-

752.29619858

291.8

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

Ortho-hydroxyatorvastatin-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe