Eremopetasitenin b2 (C24H32O7S)

Structural Information

Molecular Formula

SMILES

C/C=C(\C)/C(=O)OC1C2(C(C(CCC2CC34C1(O3)C(C(=O)O4)C)OC(=O)/C=C\SC)C)C

InChI

InChI=1S/C24H32O7S/c1-7-13(2)19(26)29-21-22(5)14(3)17(28-18(25)10-11-32-6)9-8-16(22)12-23-24(21,31-23)15(4)20(27)30-23/h7,10-11,14-17,21H,8-9,12H2,1-6H3/b11-10-,13-7+

InChIKey

DDMWYCBISCBTIJ-PCGFSOLGSA-N

Compound name

[3,4,13-trimethyl-5-[(Z)-3-methylsulfanylprop-2-enoyl]oxy-12-oxo-11,14-dioxatetracyclo[8.3.1.01,10.03,8]tetradecan-2-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]+	465.194176	199.5
[M+Na]+	487.176118	205.4
[M-H]-	463.179624	206.5
[M+NH4]+	482.220723	210.7
[M+K]+	503.150058	205.8
[M+H-H2O]+	447.184160	197.7
[M+HCOO]-	509.185101	202.0
[M+CH3COO]-	523.200751	234.4
[M+Na-2H]-	485.161566	199.0
[M]+	464.18635142	209.6
[M]-	464.18744858	209.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.194176

199.5

[M+Na]+

487.176118

205.4

[M-H]-

463.179624

206.5

[M+NH4]+

482.220723

210.7

[M+K]+

503.150058

205.8

[M+H-H2O]+

447.184160

197.7

[M+HCOO]-

509.185101

202.0

[M+CH3COO]-

523.200751

234.4

[M+Na-2H]-

485.161566

199.0

[M]+

464.18635142

209.6

[M]-

464.18744858

209.6

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

Eremopetasitenin b2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe