PubChemLite - (8s,9s,10r,13s,14s,17s)-17-[(1r)-1,2-dihydroxyethyl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (C21H30O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2[C@H](CO)O)C=CC4=CC(=O)CC[C@]34C

InChI

InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h3-4,11,15-19,22,24H,5-10,12H2,1-2H3/t15-,16-,17-,18+,19-,20-,21-/m0/s1

InChIKey

JBBQODJWAVJGOY-UJPCIWJBSA-N

Compound name

(8S,9S,10R,13S,14S,17S)-17-[(1R)-1,2-dihydroxyethyl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-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]+	331.22676	182.7
[M+Na]+	353.20870	187.5
[M-H]-	329.21220	184.5
[M+NH4]+	348.25330	203.9
[M+K]+	369.18264	181.5
[M+H-H2O]+	313.21674	177.0
[M+HCOO]-	375.21768	190.7
[M+CH3COO]-	389.23333	190.8
[M+Na-2H]-	351.19415	182.3
[M]+	330.21893	176.5
[M]-	330.22003	176.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

331.22676

182.7

[M+Na]+

353.20870

187.5

[M-H]-

329.21220

184.5

[M+NH4]+

348.25330

203.9

[M+K]+

369.18264

181.5

[M+H-H2O]+

313.21674

177.0

[M+HCOO]-

375.21768

190.7

[M+CH3COO]-

389.23333

190.8

[M+Na-2H]-

351.19415

182.3

[M]+

330.21893

176.5

[M]-

330.22003

176.5

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

(8s,9s,10r,13s,14s,17s)-17-[(1r)-1,2-dihydroxyethyl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe