(3r,5r,8r,9s,10s,13s,14s,17r)-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol (C21H36O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H36O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h13-18,22-24H,4-12H2,1-3H3/t13?,14-,15-,16-,17+,18+,19+,20+,21+/m1/s1

InChIKey

SCPADBBISMMJAW-HWPIAJDMSA-N

Compound name

(3R,5R,8R,9S,10S,13S,14S,17R)-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol

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]+	337.27373	187.2
[M+Na]+	359.25567	190.7
[M-H]-	335.25917	187.1
[M+NH4]+	354.30027	209.4
[M+K]+	375.22961	184.8
[M+H-H2O]+	319.26371	182.4
[M+HCOO]-	381.26465	190.5
[M+CH3COO]-	395.28030	193.9
[M+Na-2H]-	357.24112	185.7
[M]+	336.26590	177.7
[M]-	336.26700	177.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

337.27373

187.2

[M+Na]+

359.25567

190.7

[M-H]-

335.25917

187.1

[M+NH4]+

354.30027

209.4

[M+K]+

375.22961

184.8

[M+H-H2O]+

319.26371

182.4

[M+HCOO]-

381.26465

190.5

[M+CH3COO]-

395.28030

193.9

[M+Na-2H]-

357.24112

185.7

[M]+

336.26590

177.7

[M]-

336.26700

177.7

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

(3r,5r,8r,9s,10s,13s,14s,17r)-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe