PubChemLite - Pravastatin diol lactone (C18H26O5)

Structural Information

Molecular Formula

SMILES

C[C@H]1C=CC2=C[C@H](C[C@@H]([C@@H]2[C@H]1CC[C@@H]3C[C@H](CC(=O)O3)O)O)O

InChI

InChI=1S/C18H26O5/c1-10-2-3-11-6-12(19)8-16(21)18(11)15(10)5-4-14-7-13(20)9-17(22)23-14/h2-3,6,10,12-16,18-21H,4-5,7-9H2,1H3/t10-,12+,13+,14+,15-,16-,18-/m0/s1

InChIKey

FFTQUPQRPRHNQZ-CGDZNSRRSA-N

Compound name

(4R,6R)-6-[2-[(1S,2S,6S,8S,8aR)-6,8-dihydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one

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]+	323.18528	176.4
[M+Na]+	345.16722	180.7
[M-H]-	321.17072	179.7
[M+NH4]+	340.21182	188.5
[M+K]+	361.14116	177.5
[M+H-H2O]+	305.17526	169.6
[M+HCOO]-	367.17620	186.0
[M+CH3COO]-	381.19185	204.4
[M+Na-2H]-	343.15267	175.3
[M]+	322.17745	171.3
[M]-	322.17855	171.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

323.18528

176.4

[M+Na]+

345.16722

180.7

[M-H]-

321.17072

179.7

[M+NH4]+

340.21182

188.5

[M+K]+

361.14116

177.5

[M+H-H2O]+

305.17526

169.6

[M+HCOO]-

367.17620

186.0

[M+CH3COO]-

381.19185

204.4

[M+Na-2H]-

343.15267

175.3

[M]+

322.17745

171.3

[M]-

322.17855

171.3

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

Pravastatin diol lactone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe