38539-99-0 (C22H32O3)

Structural Information

Molecular Formula

SMILES

CC1=C2CC[C@H]3[C@@H]4CC[C@]([C@]4(CC[C@@H]3[C@]2(CC(=CO)C1=O)C)C)(C)O

InChI

InChI=1S/C22H32O3/c1-13-16-6-5-15-17(20(16,2)11-14(12-23)19(13)24)7-9-21(3)18(15)8-10-22(21,4)25/h12,15,17-18,23,25H,5-11H2,1-4H3/t15-,17+,18+,20+,21+,22+/m1/s1

InChIKey

TTXFXDNREBBNTM-UCLRZGAKSA-N

Compound name

(8R,9S,10R,13S,14S,17S)-17-hydroxy-2-(hydroxymethylidene)-4,10,13,17-tetramethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[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	184.8
[M+Na]+	367.224358	191.9
[M-H]-	343.227864	187.1
[M+NH4]+	362.268963	208.1
[M+K]+	383.198298	184.9
[M+H-H2O]+	327.232400	179.9
[M+HCOO]-	389.233341	192.2
[M+CH3COO]-	403.248991	211.3
[M+Na-2H]-	365.209806	184.4
[M]+	344.23459142	178.8
[M]-	344.23568858	178.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

345.242416

184.8

[M+Na]+

367.224358

191.9

[M-H]-

343.227864

187.1

[M+NH4]+

362.268963

208.1

[M+K]+

383.198298

184.9

[M+H-H2O]+

327.232400

179.9

[M+HCOO]-

389.233341

192.2

[M+CH3COO]-

403.248991

211.3

[M+Na-2H]-

365.209806

184.4

[M]+

344.23459142

178.8

[M]-

344.23568858

178.8

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

38539-99-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe