Dtxsid501036265 (C22H32O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4([C@H]3CC[C@@]2([C@H]1C(=O)CO)C)C

InChI

InChI=1S/C22H32O3/c1-13-10-18-16-5-4-14-11-15(24)6-8-21(14,2)17(16)7-9-22(18,3)20(13)19(25)12-23/h11,13,16-18,20,23H,4-10,12H2,1-3H3/t13-,16-,17+,18+,20-,21+,22+/m1/s1

InChIKey

VGIGGAYUFITKSI-RKIXBIESSA-N

Compound name

(8S,9S,10R,13S,14S,16R,17S)-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[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	185.8
[M+Na]+	367.224358	190.7
[M-H]-	343.227864	188.7
[M+NH4]+	362.268963	207.2
[M+K]+	383.198298	184.9
[M+H-H2O]+	327.232400	180.1
[M+HCOO]-	389.233341	193.6
[M+CH3COO]-	403.248991	214.0
[M+Na-2H]-	365.209806	183.8
[M]+	344.23459142	179.9
[M]-	344.23568858	179.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

345.242416

185.8

[M+Na]+

367.224358

190.7

[M-H]-

343.227864

188.7

[M+NH4]+

362.268963

207.2

[M+K]+

383.198298

184.9

[M+H-H2O]+

327.232400

180.1

[M+HCOO]-

389.233341

193.6

[M+CH3COO]-

403.248991

214.0

[M+Na-2H]-

365.209806

183.8

[M]+

344.23459142

179.9

[M]-

344.23568858

179.9

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

Dtxsid501036265

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe