PubChemLite - Dtxsid501205698 (C22H32O4)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)CC4)C)O)C)(C(=O)C)O

InChI

InChI=1S/C22H32O4/c1-12-9-15-16-6-8-22(26,13(2)23)21(16,4)11-18(25)19(15)20(3)7-5-14(24)10-17(12)20/h10,12,15-16,18-19,25-26H,5-9,11H2,1-4H3/t12-,15-,16-,18-,19+,20-,21-,22-/m0/s1

InChIKey

VSGTWMOZGFNRPM-RSWUNGFYSA-N

Compound name

(6S,8S,9S,10R,11S,13S,14S,17R)-17-acetyl-11,17-dihydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[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]+	361.23735	187.1
[M+Na]+	383.21929	193.6
[M-H]-	359.22279	189.2
[M+NH4]+	378.26389	209.4
[M+K]+	399.19323	188.0
[M+H-H2O]+	343.22733	182.6
[M+HCOO]-	405.22827	193.5
[M+CH3COO]-	419.24392	215.1
[M+Na-2H]-	381.20474	186.1
[M]+	360.22952	182.1
[M]-	360.23062	182.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.23735

187.1

[M+Na]+

383.21929

193.6

[M-H]-

359.22279

189.2

[M+NH4]+

378.26389

209.4

[M+K]+

399.19323

188.0

[M+H-H2O]+

343.22733

182.6

[M+HCOO]-

405.22827

193.5

[M+CH3COO]-

419.24392

215.1

[M+Na-2H]-

381.20474

186.1

[M]+

360.22952

182.1

[M]-

360.23062

182.1

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

Dtxsid501205698

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe