PubChemLite - 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]+	345.24242	186.2
[M+Na]+	367.22436	194.4
[M+NH4]+	362.26896	197.6
[M+K]+	383.19830	185.7
[M-H]-	343.22786	187.8
[M+Na-2H]-	365.20981	187.1
[M]+	344.23459	187.9
[M]-	344.23569	187.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

345.24242

186.2

[M+Na]+

367.22436

194.4

[M+NH4]+

362.26896

197.6

[M+K]+

383.19830

185.7

[M-H]-

343.22786

187.8

[M+Na-2H]-

365.20981

187.1

[M]+

344.23459

187.9

[M]-

344.23569

187.9

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