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]+	379.211496	186.3
[M+Na]+	401.193438	193.0
[M-H]-	377.196944	190.1
[M+NH4]+	396.238043	204.6
[M+K]+	417.167378	191.3
[M+H-H2O]+	361.201480	182.8
[M+HCOO]-	423.202421	196.7
[M+CH3COO]-	437.218071	219.5
[M+Na-2H]-	399.178886	185.1
[M]+	378.20367142	188.8
[M]-	378.20476858	188.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.211496

186.3

[M+Na]+

401.193438

193.0

[M-H]-

377.196944

190.1

[M+NH4]+

396.238043

204.6

[M+K]+

417.167378

191.3

[M+H-H2O]+

361.201480

182.8

[M+HCOO]-

423.202421

196.7

[M+CH3COO]-

437.218071

219.5

[M+Na-2H]-

399.178886

185.1

[M]+

378.20367142

188.8

[M]-

378.20476858

188.8

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