[(6s,8r,9s,10r,13s,14s,17r)-17-acetyl-2-hydroxy-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-17-yl] acetate (C24H34O5)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(CC[C@@H]2[C@@]4(C1=CC(=O)C(C4)O)C)C)(C(=O)C)OC(=O)C

InChI

InChI=1S/C24H34O5/c1-13-10-16-17(22(4)12-21(28)20(27)11-19(13)22)6-8-23(5)18(16)7-9-24(23,14(2)25)29-15(3)26/h11,13,16-18,21,28H,6-10,12H2,1-5H3/t13-,16+,17-,18-,21?,22+,23-,24-/m0/s1

InChIKey

DEGIWINEDRZHEE-IRACIFBNSA-N

Compound name

[(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-2-hydroxy-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 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]+	403.247906	195.6
[M+Na]+	425.229848	201.3
[M-H]-	401.233354	198.6
[M+NH4]+	420.274453	216.6
[M+K]+	441.203788	196.9
[M+H-H2O]+	385.237890	191.0
[M+HCOO]-	447.238831	202.0
[M+CH3COO]-	461.254481	224.9
[M+Na-2H]-	423.215296	193.4
[M]+	402.24008142	193.1
[M]-	402.24117858	193.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.247906

195.6

[M+Na]+

425.229848

201.3

[M-H]-

401.233354

198.6

[M+NH4]+

420.274453

216.6

[M+K]+

441.203788

196.9

[M+H-H2O]+

385.237890

191.0

[M+HCOO]-

447.238831

202.0

[M+CH3COO]-

461.254481

224.9

[M+Na-2H]-

423.215296

193.4

[M]+

402.24008142

193.1

[M]-

402.24117858

193.1

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

[(6s,8r,9s,10r,13s,14s,17r)-17-acetyl-2-hydroxy-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-17-yl] acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe