PubChemLite - Solstitialin a 13-acetate (C17H22O6)

Structural Information

Molecular Formula

SMILES

CC(=O)OC[C@@]1([C@@H]2CCC(=C)[C@@H]3C[C@@H](C(=C)[C@@H]3[C@H]2OC1=O)O)O

InChI

InChI=1S/C17H22O6/c1-8-4-5-12-15(14-9(2)13(19)6-11(8)14)23-16(20)17(12,21)7-22-10(3)18/h11-15,19,21H,1-2,4-7H2,3H3/t11-,12+,13-,14-,15-,17-/m0/s1

InChIKey

XIVYFPUTCCJWCJ-ODIPTECFSA-N

Compound name

[(3R,3aR,6aR,8S,9aR,9bR)-3,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3-yl]methyl acetate

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]+	323.14891	171.4
[M+Na]+	345.13085	177.0
[M-H]-	321.13435	175.9
[M+NH4]+	340.17545	189.6
[M+K]+	361.10479	176.4
[M+H-H2O]+	305.13889	169.5
[M+HCOO]-	367.13983	183.3
[M+CH3COO]-	381.15548	205.1
[M+Na-2H]-	343.11630	169.0
[M]+	322.14108	167.7
[M]-	322.14218	167.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

323.14891

171.4

[M+Na]+

345.13085

177.0

[M-H]-

321.13435

175.9

[M+NH4]+

340.17545

189.6

[M+K]+

361.10479

176.4

[M+H-H2O]+

305.13889

169.5

[M+HCOO]-

367.13983

183.3

[M+CH3COO]-

381.15548

205.1

[M+Na-2H]-

343.11630

169.0

[M]+

322.14108

167.7

[M]-

322.14218

167.7

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

Solstitialin a 13-acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe