PubChemLite - Eremopetasitenin c3 (C21H30O6S)

Structural Information

Molecular Formula

SMILES

CC1C(CCC2C1(C(C3=C(C(=O)OC3(C2)OC)C)OC)C)OC(=O)/C=C/SC

InChI

InChI=1S/C21H30O6S/c1-12-17-18(24-4)20(3)13(2)15(26-16(22)9-10-28-6)8-7-14(20)11-21(17,25-5)27-19(12)23/h9-10,13-15,18H,7-8,11H2,1-6H3/b10-9+

InChIKey

AKVFHSQBKRFJIZ-MDZDMXLPSA-N

Compound name

(4,9a-dimethoxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-6-yl) (E)-3-methylsulfanylprop-2-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]+	411.18358	191.4
[M+Na]+	433.16552	198.1
[M-H]-	409.16902	196.0
[M+NH4]+	428.21012	209.6
[M+K]+	449.13946	196.5
[M+H-H2O]+	393.17356	187.9
[M+HCOO]-	455.17450	199.6
[M+CH3COO]-	469.19015	224.1
[M+Na-2H]-	431.15097	191.0
[M]+	410.17575	199.1
[M]-	410.17685	199.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.18358

191.4

[M+Na]+

433.16552

198.1

[M-H]-

409.16902

196.0

[M+NH4]+

428.21012

209.6

[M+K]+

449.13946

196.5

[M+H-H2O]+

393.17356

187.9

[M+HCOO]-

455.17450

199.6

[M+CH3COO]-

469.19015

224.1

[M+Na-2H]-

431.15097

191.0

[M]+

410.17575

199.1

[M]-

410.17685

199.1

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

Eremopetasitenin c3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe