PubChemLite - Eremopetasitenin c1 (C21H30O6)

Structural Information

Molecular Formula

SMILES

C/C=C(\C)/C(=O)OC1C2=C(C(=O)OC2(CC3C1(C(C(CC3)O)C)C)OC)C

InChI

InChI=1S/C21H30O6/c1-7-11(2)18(23)26-17-16-12(3)19(24)27-21(16,25-6)10-14-8-9-15(22)13(4)20(14,17)5/h7,13-15,17,22H,8-10H2,1-6H3/b11-7+

InChIKey

BMPRGPGLZWJNOP-YRNVUSSQSA-N

Compound name

(6-hydroxy-9a-methoxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl) (E)-2-methylbut-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]+	379.21150	188.2
[M+Na]+	401.19344	195.6
[M+NH4]+	396.23804	196.3
[M+K]+	417.16738	190.2
[M-H]-	377.19694	188.4
[M+Na-2H]-	399.17889	187.9
[M]+	378.20367	189.2
[M]-	378.20477	189.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.21150

188.2

[M+Na]+

401.19344

195.6

[M+NH4]+

396.23804

196.3

[M+K]+

417.16738

190.2

[M-H]-

377.19694

188.4

[M+Na-2H]-

399.17889

187.9

[M]+

378.20367

189.2

[M]-

378.20477

189.2

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

Eremopetasitenin c1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe