PubChemLite - Eremosulphoxinolide a (C24H32O7S)

Structural Information

Molecular Formula

SMILES

C/C=C(\C)/C(=O)OC1C2=C(C(=O)OC2CC3C1(C(C(CC3)OC(=O)/C=C/S(=O)C)C)C)C

InChI

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

InChIKey

VIUDBOBKMBZVGZ-DTICODAZSA-N

Compound name

[3,4a,5-trimethyl-6-[(E)-3-methylsulfinylprop-2-enoyl]oxy-2-oxo-4,5,6,7,8,8a,9,9a-octahydrobenzo[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]+	465.19418	205.5
[M+Na]+	487.17612	209.4
[M-H]-	463.17962	209.3
[M+NH4]+	482.22072	218.9
[M+K]+	503.15006	207.8
[M+H-H2O]+	447.18416	202.0
[M+HCOO]-	509.18510	210.2
[M+CH3COO]-	523.20075	235.2
[M+Na-2H]-	485.16157	199.6
[M]+	464.18635	211.1
[M]-	464.18745	211.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.19418

205.5

[M+Na]+

487.17612

209.4

[M-H]-

463.17962

209.3

[M+NH4]+

482.22072

218.9

[M+K]+

503.15006

207.8

[M+H-H2O]+

447.18416

202.0

[M+HCOO]-

509.18510

210.2

[M+CH3COO]-

523.20075

235.2

[M+Na-2H]-

485.16157

199.6

[M]+

464.18635

211.1

[M]-

464.18745

211.1

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

Eremosulphoxinolide a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe