PubChemLite - 3-o-methylatorvastatin (C34H37FN2O5)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)O)OC)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4

InChI

InChI=1S/C34H37FN2O5/c1-22(2)32-31(34(41)36-26-12-8-5-9-13-26)30(23-10-6-4-7-11-23)33(24-14-16-25(35)17-15-24)37(32)19-18-27(38)20-28(42-3)21-29(39)40/h4-17,22,27-28,38H,18-21H2,1-3H3,(H,36,41)(H,39,40)

InChIKey

WXRUMNYOLOVRFD-UHFFFAOYSA-N

Compound name

7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-methoxyheptanoic 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]+	573.27598	240.4
[M+Na]+	595.25792	240.6
[M-H]-	571.26142	247.1
[M+NH4]+	590.30252	241.4
[M+K]+	611.23186	235.8
[M+H-H2O]+	555.26596	228.1
[M+HCOO]-	617.26690	252.8
[M+CH3COO]-	631.28255	256.8
[M+Na-2H]-	593.24337	230.9
[M]+	572.26815	241.3
[M]-	572.26925	241.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.27598

240.4

[M+Na]+

595.25792

240.6

[M-H]-

571.26142

247.1

[M+NH4]+

590.30252

241.4

[M+K]+

611.23186

235.8

[M+H-H2O]+

555.26596

228.1

[M+HCOO]-

617.26690

252.8

[M+CH3COO]-

631.28255

256.8

[M+Na-2H]-

593.24337

230.9

[M]+

572.26815

241.3

[M]-

572.26925

241.3

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

3-o-methylatorvastatin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe