PubChemLite - Salvipimarone (C20H28O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C(C1C[C@H](C3=C[C@@](CC(=O)[C@@]23O)(C)C=C)O)(C)C

InChI

InChI=1S/C20H28O4/c1-6-18(4)10-12-13(21)9-14-17(2,3)15(22)7-8-19(14,5)20(12,24)16(23)11-18/h6,10,13-14,21,24H,1,7-9,11H2,2-5H3/t13-,14?,18-,19+,20-/m1/s1

InChIKey

ZBZPCFDHBJLKTD-MTSHUINWSA-N

Compound name

(4aS,4bR,7R,9R)-7-ethenyl-4b,9-dihydroxy-1,1,4a,7-tetramethyl-3,4,6,9,10,10a-hexahydrophenanthrene-2,5-dione

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]+	333.20604	173.4
[M+Na]+	355.18798	182.4
[M-H]-	331.19148	175.8
[M+NH4]+	350.23258	196.5
[M+K]+	371.16192	177.7
[M+H-H2O]+	315.19602	169.5
[M+HCOO]-	377.19696	183.0
[M+CH3COO]-	391.21261	209.4
[M+Na-2H]-	353.17343	177.2
[M]+	332.19821	170.7
[M]-	332.19931	170.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.20604

173.4

[M+Na]+

355.18798

182.4

[M-H]-

331.19148

175.8

[M+NH4]+

350.23258

196.5

[M+K]+

371.16192

177.7

[M+H-H2O]+

315.19602

169.5

[M+HCOO]-

377.19696

183.0

[M+CH3COO]-

391.21261

209.4

[M+Na-2H]-

353.17343

177.2

[M]+

332.19821

170.7

[M]-

332.19931

170.7

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

Salvipimarone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe