PubChemLite - Cerivastatin (C26H34FNO5)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C(C(=C(C(=N1)C(C)C)COC)C2=CC=C(C=C2)F)/C=C/[C@H](C[C@H](CC(=O)O)O)O

InChI

InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1

InChIKey

SEERZIQQUAZTOL-ANMDKAQQSA-N

Compound name

(E,3R,5S)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)pyridin-3-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]+	460.24938	212.6
[M+Na]+	482.23132	215.7
[M-H]-	458.23482	211.9
[M+NH4]+	477.27592	217.7
[M+K]+	498.20526	211.4
[M+H-H2O]+	442.23936	203.0
[M+HCOO]-	504.24030	222.3
[M+CH3COO]-	518.25595	234.6
[M+Na-2H]-	480.21677	203.4
[M]+	459.24155	214.4
[M]-	459.24265	214.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.24938

212.6

[M+Na]+

482.23132

215.7

[M-H]-

458.23482

211.9

[M+NH4]+

477.27592

217.7

[M+K]+

498.20526

211.4

[M+H-H2O]+

442.23936

203.0

[M+HCOO]-

504.24030

222.3

[M+CH3COO]-

518.25595

234.6

[M+Na-2H]-

480.21677

203.4

[M]+

459.24155

214.4

[M]-

459.24265

214.4

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

Cerivastatin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe