PubChemLite - 17alpha-ethyl-5beta-estrane-3alpha,17beta-diol (C20H34O2)

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@@H]3CC[C@H](C4)O)C)O

InChI

InChI=1S/C20H34O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h13-18,21-22H,3-12H2,1-2H3/t13-,14-,15+,16-,17-,18+,19+,20+/m1/s1

InChIKey

GUBNWXDDDXQJOQ-VIVHBNLFSA-N

Compound name

(3R,5R,8R,9R,10S,13S,14S,17S)-17-ethyl-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[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]+	307.26318	179.4
[M+Na]+	329.24512	182.9
[M-H]-	305.24862	180.6
[M+NH4]+	324.28972	201.7
[M+K]+	345.21906	176.6
[M+H-H2O]+	289.25316	173.6
[M+HCOO]-	351.25410	185.5
[M+CH3COO]-	365.26975	187.0
[M+Na-2H]-	327.23057	178.3
[M]+	306.25535	169.7
[M]-	306.25645	169.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

307.26318

179.4

[M+Na]+

329.24512

182.9

[M-H]-

305.24862

180.6

[M+NH4]+

324.28972

201.7

[M+K]+

345.21906

176.6

[M+H-H2O]+

289.25316

173.6

[M+HCOO]-

351.25410

185.5

[M+CH3COO]-

365.26975

187.0

[M+Na-2H]-

327.23057

178.3

[M]+

306.25535

169.7

[M]-

306.25645

169.7

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

17alpha-ethyl-5beta-estrane-3alpha,17beta-diol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe