Estrane-3alpha,17alpha-diol (C18H30O2)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O)CC[C@@H]4C3CC[C@H](C4)O

InChI

InChI=1S/C18H30O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11-17,19-20H,2-10H2,1H3/t11-,12+,13?,14+,15+,16-,17+,18-/m0/s1

InChIKey

QNKATSBSLLYTMH-IRGUFUGLSA-N

Compound name

(3R,5S,8R,9R,13S,14S,17R)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[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]+	279.231856	169.8
[M+Na]+	301.213798	172.9
[M-H]-	277.217304	171.1
[M+NH4]+	296.258403	191.2
[M+K]+	317.187738	167.1
[M+H-H2O]+	261.221840	164.2
[M+HCOO]-	323.222781	176.7
[M+CH3COO]-	337.238431	177.9
[M+Na-2H]-	299.199246	168.7
[M]+	278.22403142	159.1
[M]-	278.22512858	159.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

279.231856

169.8

[M+Na]+

301.213798

172.9

[M-H]-

277.217304

171.1

[M+NH4]+

296.258403

191.2

[M+K]+

317.187738

167.1

[M+H-H2O]+

261.221840

164.2

[M+HCOO]-

323.222781

176.7

[M+CH3COO]-

337.238431

177.9

[M+Na-2H]-

299.199246

168.7

[M]+

278.22403142

159.1

[M]-

278.22512858

159.1

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

Estrane-3alpha,17alpha-diol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe