Desglucocheirotoxol (C29H44O10)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)CO)O)O)O

InChI

InChI=1S/C29H44O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,15,17-20,22-25,30,32-36H,3-10,12-14H2,1-2H3

InChIKey

UQEKVLJMBGSQGS-UHFFFAOYSA-N

Compound name

3-[5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

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]+	553.300736	226.7
[M+Na]+	575.282678	228.7
[M-H]-	551.286184	229.9
[M+NH4]+	570.327283	238.5
[M+K]+	591.256618	227.0
[M+H-H2O]+	535.290720	223.3
[M+HCOO]-	597.291661	220.5
[M+CH3COO]-	611.307311	229.7
[M+Na-2H]-	573.268126	223.2
[M]+	552.29291142	220.9
[M]-	552.29400858	220.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.300736

226.7

[M+Na]+

575.282678

228.7

[M-H]-

551.286184

229.9

[M+NH4]+

570.327283

238.5

[M+K]+

591.256618

227.0

[M+H-H2O]+

535.290720

223.3

[M+HCOO]-

597.291661

220.5

[M+CH3COO]-

611.307311

229.7

[M+Na-2H]-

573.268126

223.2

[M]+

552.29291142

220.9

[M]-

552.29400858

220.9

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

Desglucocheirotoxol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe