[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate (C23H34O6)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CCC4C3(CCC(=O)C4)C)O)C)O

InChI

InChI=1S/C23H34O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h14,16-18,20,26,28H,4-12H2,1-3H3

InChIKey

BWCPGWRDUCWIIR-UHFFFAOYSA-N

Compound name

[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate

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]+	407.242806	197.3
[M+Na]+	429.224748	201.0
[M-H]-	405.228254	198.2
[M+NH4]+	424.269353	217.0
[M+K]+	445.198688	196.9
[M+H-H2O]+	389.232790	193.1
[M+HCOO]-	451.233731	201.2
[M+CH3COO]-	465.249381	221.3
[M+Na-2H]-	427.210196	195.3
[M]+	406.23498142	192.5
[M]-	406.23607858	192.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.242806

197.3

[M+Na]+

429.224748

201.0

[M-H]-

405.228254

198.2

[M+NH4]+

424.269353

217.0

[M+K]+

445.198688

196.9

[M+H-H2O]+

389.232790

193.1

[M+HCOO]-

451.233731

201.2

[M+CH3COO]-

465.249381

221.3

[M+Na-2H]-

427.210196

195.3

[M]+

406.23498142

192.5

[M]-

406.23607858

192.5

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

[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe