PubChemLite - 4349-94-4 (C20H34O2)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@H](C[C@H]2[C@]1([C@H]3CC[C@]4([C@H]([C@@H]3CC2)CC[C@@H]4O)C)C)O

InChI

InChI=1S/C20H34O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-18,21-22H,4-11H2,1-3H3/t12-,13-,14+,15-,16-,17-,18-,19-,20-/m0/s1

InChIKey

CYBREHOEFDYISP-MBYHYQHRSA-N

Compound name

(1S,3R,5S,8R,9S,10S,13S,14S,17S)-1,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-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	178.9
[M+Na]+	329.24512	183.2
[M-H]-	305.24862	180.4
[M+NH4]+	324.28972	201.5
[M+K]+	345.21906	177.1
[M+H-H2O]+	289.25316	173.5
[M+HCOO]-	351.25410	184.9
[M+CH3COO]-	365.26975	186.9
[M+Na-2H]-	327.23057	177.2
[M]+	306.25535	169.6
[M]-	306.25645	169.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

307.26318

178.9

[M+Na]+

329.24512

183.2

[M-H]-

305.24862

180.4

[M+NH4]+

324.28972

201.5

[M+K]+

345.21906

177.1

[M+H-H2O]+

289.25316

173.5

[M+HCOO]-

351.25410

184.9

[M+CH3COO]-

365.26975

186.9

[M+Na-2H]-

327.23057

177.2

[M]+

306.25535

169.6

[M]-

306.25645

169.6

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

4349-94-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe