6-hydroxyfluvastatin-sulfate (C24H26FNO8S)

Structural Information

Molecular Formula

SMILES

CC(C)N1C2=C(C=CC(=C2)OS(=O)(=O)O)C(=C1/C=C/[C@H](C[C@H](CC(=O)O)O)O)C3=CC=C(C=C3)F

InChI

InChI=1S/C24H26FNO8S/c1-14(2)26-21(10-7-17(27)11-18(28)12-23(29)30)24(15-3-5-16(25)6-4-15)20-9-8-19(13-22(20)26)34-35(31,32)33/h3-10,13-14,17-18,27-28H,11-12H2,1-2H3,(H,29,30)(H,31,32,33)/b10-7+/t17-,18-/m1/s1

InChIKey

QYLDVZDZFLYXFM-CVRCPQJVSA-N

Compound name

(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-yl-6-sulfooxyindol-2-yl]-3,5-dihydroxyhept-6-enoic 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]+	508.143596	214.6
[M+Na]+	530.125538	219.1
[M-H]-	506.129044	214.6
[M+NH4]+	525.170143	219.8
[M+K]+	546.099478	215.1
[M+H-H2O]+	490.133580	207.2
[M+HCOO]-	552.134521	220.4
[M+CH3COO]-	566.150171	232.6
[M+Na-2H]-	528.110986	210.3
[M]+	507.13577142	220.3
[M]-	507.13686858	220.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.143596

214.6

[M+Na]+

530.125538

219.1

[M-H]-

506.129044

214.6

[M+NH4]+

525.170143

219.8

[M+K]+

546.099478

215.1

[M+H-H2O]+

490.133580

207.2

[M+HCOO]-

552.134521

220.4

[M+CH3COO]-

566.150171

232.6

[M+Na-2H]-

528.110986

210.3

[M]+

507.13577142

220.3

[M]-

507.13686858

220.3

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

6-hydroxyfluvastatin-sulfate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe