Cetadiol (C19H30O2)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H](C2)O)CC=C4[C@@]3(CC[C@@H](C4)O)C

InChI

InChI=1S/C19H30O2/c1-18-7-6-16-15(17(18)10-14(21)11-18)4-3-12-9-13(20)5-8-19(12,16)2/h3,13-17,20-21H,4-11H2,1-2H3/t13-,14+,15+,16-,17-,18+,19-/m0/s1

InChIKey

CVCDJRPXEWJAAY-UVSUZTNJSA-N

Compound name

(3S,8S,9S,10R,13R,14S,16R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-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]+	291.231856	173.5
[M+Na]+	313.213798	178.4
[M-H]-	289.217304	175.3
[M+NH4]+	308.258403	196.5
[M+K]+	329.187738	172.2
[M+H-H2O]+	273.221840	167.8
[M+HCOO]-	335.222781	181.5
[M+CH3COO]-	349.238431	182.1
[M+Na-2H]-	311.199246	173.9
[M]+	290.22403142	165.0
[M]-	290.22512858	165.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

291.231856

173.5

[M+Na]+

313.213798

178.4

[M-H]-

289.217304

175.3

[M+NH4]+

308.258403

196.5

[M+K]+

329.187738

172.2

[M+H-H2O]+

273.221840

167.8

[M+HCOO]-

335.222781

181.5

[M+CH3COO]-

349.238431

182.1

[M+Na-2H]-

311.199246

173.9

[M]+

290.22403142

165.0

[M]-

290.22512858

165.0

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

Cetadiol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe