PubChemLite - Thapsigargicin (C32H46O12)

Structural Information

Molecular Formula

SMILES

CCCCCC(=O)OC1C2C(=C(C1OC(=O)C(=CC)C)C)C3C(C(CC2(C)OC(=O)C)OC(=O)CCC)(C(C(=O)O3)(C)O)O

InChI

InChI=1S/C32H46O12/c1-9-12-13-15-22(35)41-26-24-23(18(5)25(26)42-28(36)17(4)11-3)27-32(39,31(8,38)29(37)43-27)20(40-21(34)14-10-2)16-30(24,7)44-19(6)33/h11,20,24-27,38-39H,9-10,12-16H2,1-8H3

InChIKey

LXWLOFYIORKNSA-UHFFFAOYSA-N

Compound name

[6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-(2-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] hexanoate

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]+	623.30623	228.9
[M+Na]+	645.28817	227.9
[M+NH4]+	640.33277	230.6
[M+K]+	661.26211	228.7
[M-H]-	621.29167	223.3
[M+Na-2H]-	643.27362	224.2
[M]+	622.29840	226.7
[M]-	622.29950	226.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

623.30623

228.9

[M+Na]+

645.28817

227.9

[M+NH4]+

640.33277

230.6

[M+K]+

661.26211

228.7

[M-H]-

621.29167

223.3

[M+Na-2H]-

643.27362

224.2

[M]+

622.29840

226.7

[M]-

622.29950

226.7

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

Thapsigargicin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe