3-formylgitaloxigenin (C25H34O7)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H](C[C@H]1CCC3C2CC[C@]4([C@@]3(C[C@@H]([C@@H]4C5=CC(=O)OC5)OC=O)O)C)OC=O

InChI

InChI=1S/C25H34O7/c1-23-7-5-17(31-13-26)10-16(23)3-4-19-18(23)6-8-24(2)22(15-9-21(28)30-12-15)20(32-14-27)11-25(19,24)29/h9,13-14,16-20,22,29H,3-8,10-12H2,1-2H3/t16-,17+,18?,19?,20+,22+,23+,24-,25+/m1/s1

InChIKey

AISBGAJDNGFBRL-KMESBTIVSA-N

Compound name

[(3S,5R,10S,13R,14S,16S,17R)-16-formyloxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] formate

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]+	447.237716	203.9
[M+Na]+	469.219658	208.5
[M-H]-	445.223164	210.2
[M+NH4]+	464.264263	222.7
[M+K]+	485.193598	204.9
[M+H-H2O]+	429.227700	198.6
[M+HCOO]-	491.228641	210.7
[M+CH3COO]-	505.244291	228.4
[M+Na-2H]-	467.205106	202.1
[M]+	446.22989142	202.1
[M]-	446.23098858	202.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.237716

203.9

[M+Na]+

469.219658

208.5

[M-H]-

445.223164

210.2

[M+NH4]+

464.264263

222.7

[M+K]+

485.193598

204.9

[M+H-H2O]+

429.227700

198.6

[M+HCOO]-

491.228641

210.7

[M+CH3COO]-

505.244291

228.4

[M+Na-2H]-

467.205106

202.1

[M]+

446.22989142

202.1

[M]-

446.23098858

202.1

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

3-formylgitaloxigenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe