PubChemLite - 566-65-4 (C21H32O2)

Structural Information

Molecular Formula

SMILES

CC(=O)[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

InChI

InChI=1S/C21H32O2/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/h14,16-19H,4-12H2,1-3H3/t14-,16-,17+,18-,19-,20-,21+/m0/s1

InChIKey

XMRPGKVKISIQBV-BJMCWZGWSA-N

Compound name

(5S,8R,9S,10S,13S,14S,17S)-17-acetyl-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]+	317.24751	181.6
[M+Na]+	339.22945	189.8
[M+NH4]+	334.27405	194.0
[M+K]+	355.20339	180.4
[M-H]-	315.23295	184.0
[M+Na-2H]-	337.21490	182.9
[M]+	316.23968	183.6
[M]-	316.24078	183.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

317.24751

181.6

[M+Na]+

339.22945

189.8

[M+NH4]+

334.27405

194.0

[M+K]+

355.20339

180.4

[M-H]-

315.23295

184.0

[M+Na-2H]-

337.21490

182.9

[M]+

316.23968

183.6

[M]-

316.24078

183.6

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

566-65-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe