PubChemLite - 516-59-6 (C21H34O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-14,16-19,22H,4-12H2,1-3H3/t13-,14-,16-,17+,18-,19-,20-,21+/m0/s1

InChIKey

DYVGYXXLXQESJE-SKLBOBKVSA-N

Compound name

(5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-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]+	319.26318	182.2
[M+Na]+	341.24512	189.8
[M+NH4]+	336.28972	194.6
[M+K]+	357.21906	180.8
[M-H]-	317.24862	184.4
[M+Na-2H]-	339.23057	183.1
[M]+	318.25535	184.0
[M]-	318.25645	184.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

319.26318

182.2

[M+Na]+

341.24512

189.8

[M+NH4]+

336.28972

194.6

[M+K]+

357.21906

180.8

[M-H]-

317.24862

184.4

[M+Na-2H]-

339.23057

183.1

[M]+

318.25535

184.0

[M]-

318.25645

184.0

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

516-59-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe