PubChemLite - Bervastatin (C28H31FO5)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C[C@H](C[C@H](/C=C/C1=C(C2=CC=CC=C2OC13CCCC3)C4=CC=C(C=C4)F)O)O

InChI

InChI=1S/C28H31FO5/c1-2-33-26(32)18-22(31)17-21(30)13-14-24-27(19-9-11-20(29)12-10-19)23-7-3-4-8-25(23)34-28(24)15-5-6-16-28/h3-4,7-14,21-22,30-31H,2,5-6,15-18H2,1H3/b14-13+/t21-,22-/m0/s1

InChIKey

ZADJRRFMOOACHL-WQICJITCSA-N

Compound name

ethyl (E,3S,5R)-7-[4-(4-fluorophenyl)spiro[chromene-2,1'-cyclopentane]-3-yl]-3,5-dihydroxyhept-6-enoate

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]+	467.22283	216.2
[M+Na]+	489.20477	218.9
[M-H]-	465.20827	221.1
[M+NH4]+	484.24937	226.0
[M+K]+	505.17871	214.3
[M+H-H2O]+	449.21281	207.1
[M+HCOO]-	511.21375	226.3
[M+CH3COO]-	525.22940	229.9
[M+Na-2H]-	487.19022	212.1
[M]+	466.21500	214.5
[M]-	466.21610	214.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.22283

216.2

[M+Na]+

489.20477

218.9

[M-H]-

465.20827

221.1

[M+NH4]+

484.24937

226.0

[M+K]+

505.17871

214.3

[M+H-H2O]+

449.21281

207.1

[M+HCOO]-

511.21375

226.3

[M+CH3COO]-

525.22940

229.9

[M+Na-2H]-

487.19022

212.1

[M]+

466.21500

214.5

[M]-

466.21610

214.5

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

Bervastatin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe