2026-82-6 (C19H30O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@@]3(CCC(=O)C4)CO

InChI

InChI=1S/C19H30O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h12,14-17,20,22H,2-11H2,1H3/t12-,14-,15-,16-,17-,18-,19+/m0/s1

InChIKey

ZCXLTIZTHGOSFH-GLOHGQAKSA-N

Compound name

(5S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10-(hydroxymethyl)-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[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]+	307.226756	176.6
[M+Na]+	329.208698	180.7
[M-H]-	305.212204	178.0
[M+NH4]+	324.253303	198.7
[M+K]+	345.182638	174.7
[M+H-H2O]+	289.216740	171.1
[M+HCOO]-	351.217681	183.4
[M+CH3COO]-	365.233331	184.6
[M+Na-2H]-	327.194146	176.4
[M]+	306.21893142	167.5
[M]-	306.22002858	167.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

307.226756

176.6

[M+Na]+

329.208698

180.7

[M-H]-

305.212204

178.0

[M+NH4]+

324.253303

198.7

[M+K]+

345.182638

174.7

[M+H-H2O]+

289.216740

171.1

[M+HCOO]-

351.217681

183.4

[M+CH3COO]-

365.233331

184.6

[M+Na-2H]-

327.194146

176.4

[M]+

306.21893142

167.5

[M]-

306.22002858

167.5

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

2026-82-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe