PubChemLite - Eremopetasitenin c2 (C25H34O7S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H34O7S/c1-8-14(2)22(27)31-21-20-15(3)23(28)32-25(20,29-6)13-17-9-10-18(16(4)24(17,21)5)30-19(26)11-12-33-7/h8,11-12,16-18,21H,9-10,13H2,1-7H3/b12-11+,14-8+

InChIKey

WAJCGTCCWFRXDF-ITPIBKHASA-N

Compound name

[9a-methoxy-3,4a,5-trimethyl-6-[(E)-3-methylsulfanylprop-2-enoyl]oxy-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]+	479.20978	208.1
[M+Na]+	501.19172	212.7
[M-H]-	477.19522	211.8
[M+NH4]+	496.23632	223.1
[M+K]+	517.16566	211.1
[M+H-H2O]+	461.19976	205.0
[M+HCOO]-	523.20070	213.3
[M+CH3COO]-	537.21635	237.1
[M+Na-2H]-	499.17717	204.7
[M]+	478.20195	215.9
[M]-	478.20305	215.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.20978

208.1

[M+Na]+

501.19172

212.7

[M-H]-

477.19522

211.8

[M+NH4]+

496.23632

223.1

[M+K]+

517.16566

211.1

[M+H-H2O]+

461.19976

205.0

[M+HCOO]-

523.20070

213.3

[M+CH3COO]-

537.21635

237.1

[M+Na-2H]-

499.17717

204.7

[M]+

478.20195

215.9

[M]-

478.20305

215.9

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

Eremopetasitenin c2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe