61919-52-6 (C20H26O3)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@H]2[C@@H]3CCC(=O)[C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C

InChI

InChI=1S/C20H26O3/c1-11-8-13-14-4-5-17(23)20(14,3)10-16(22)18(13)19(2)7-6-12(21)9-15(11)19/h6-7,9,11,13-14,16,18,22H,4-5,8,10H2,1-3H3/t11-,13-,14-,16-,18+,19-,20-/m0/s1

InChIKey

TVJLVPVXJZGLPJ-CCASCXMYSA-N

Compound name

(6S,8S,9S,10R,11S,13S,14S)-11-hydroxy-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione

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]+	315.195476	174.8
[M+Na]+	337.177418	182.8
[M-H]-	313.180924	179.0
[M+NH4]+	332.222023	198.0
[M+K]+	353.151358	176.8
[M+H-H2O]+	297.185460	169.3
[M+HCOO]-	359.186401	185.9
[M+CH3COO]-	373.202051	185.0
[M+Na-2H]-	335.162866	175.4
[M]+	314.18765142	170.8
[M]-	314.18874858	170.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

315.195476

174.8

[M+Na]+

337.177418

182.8

[M-H]-

313.180924

179.0

[M+NH4]+

332.222023

198.0

[M+K]+

353.151358

176.8

[M+H-H2O]+

297.185460

169.3

[M+HCOO]-

359.186401

185.9

[M+CH3COO]-

373.202051

185.0

[M+Na-2H]-

335.162866

175.4

[M]+

314.18765142

170.8

[M]-

314.18874858

170.8

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

61919-52-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe