1229-04-5 (C20H34O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H34O/c1-18-11-5-4-6-14(18)7-8-15-16(18)9-12-19(2)17(15)10-13-20(19,3)21/h14-17,21H,4-13H2,1-3H3/t14-,15-,16+,17+,18+,19+,20+/m1/s1

InChIKey

YRLBWYBAALVUGC-PAPWGAKMSA-N

Compound name

(5R,8R,9S,10S,13S,14S,17S)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol

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]+	291.26824	176.7
[M+Na]+	313.25018	180.9
[M-H]-	289.25368	179.3
[M+NH4]+	308.29478	202.0
[M+K]+	329.22412	174.8
[M+H-H2O]+	273.25822	170.1
[M+HCOO]-	335.25916	184.2
[M+CH3COO]-	349.27481	185.1
[M+Na-2H]-	311.23563	177.0
[M]+	290.26041	167.2
[M]-	290.26151	167.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

291.26824

176.7

[M+Na]+

313.25018

180.9

[M-H]-

289.25368

179.3

[M+NH4]+

308.29478

202.0

[M+K]+

329.22412

174.8

[M+H-H2O]+

273.25822

170.1

[M+HCOO]-

335.25916

184.2

[M+CH3COO]-

349.27481

185.1

[M+Na-2H]-

311.23563

177.0

[M]+

290.26041

167.2

[M]-

290.26151

167.2

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

1229-04-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe