3386-04-7 (C22H32O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H32O3/c1-13-10-16-17-5-4-14(7-9-23)22(17,3)12-19(25)20(16)21(2)8-6-15(24)11-18(13)21/h7,11,13,16-17,19-20,23,25H,4-6,8-10,12H2,1-3H3/t13-,16-,17-,19-,20+,21-,22+/m0/s1

InChIKey

URZZKSAZQICNQI-BNWDEUASSA-N

Compound name

(6S,8S,9S,10R,11S,13S,14S)-11-hydroxy-17-(2-hydroxyethylidene)-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]+	345.242416	185.9
[M+Na]+	367.224358	191.8
[M-H]-	343.227864	187.9
[M+NH4]+	362.268963	207.1
[M+K]+	383.198298	184.7
[M+H-H2O]+	327.232400	180.7
[M+HCOO]-	389.233341	193.3
[M+CH3COO]-	403.248991	211.5
[M+Na-2H]-	365.209806	184.2
[M]+	344.23459142	179.3
[M]-	344.23568858	179.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

345.242416

185.9

[M+Na]+

367.224358

191.8

[M-H]-

343.227864

187.9

[M+NH4]+

362.268963

207.1

[M+K]+

383.198298

184.7

[M+H-H2O]+

327.232400

180.7

[M+HCOO]-

389.233341

193.3

[M+CH3COO]-

403.248991

211.5

[M+Na-2H]-

365.209806

184.2

[M]+

344.23459142

179.3

[M]-

344.23568858

179.3

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

3386-04-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe