13656-78-5 (C22H32O3)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@@]4(C3=CC[C@@]2([C@]1(C(=O)C)O)C)C

InChI

InChI=1S/C22H32O3/c1-13-11-19-17-6-5-15-12-16(24)7-9-20(15,3)18(17)8-10-21(19,4)22(13,25)14(2)23/h8,13,15,17,19,25H,5-7,9-12H2,1-4H3/t13-,15+,17+,19-,20-,21-,22-/m0/s1

InChIKey

SYVXMCCIFBTGFR-RJZNOWKXSA-N

Compound name

(5R,8S,10S,13S,14S,16S,17R)-17-acetyl-17-hydroxy-10,13,16-trimethyl-2,4,5,6,7,8,12,14,15,16-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	184.8
[M+Na]+	367.224358	190.9
[M-H]-	343.227864	188.0
[M+NH4]+	362.268963	208.2
[M+K]+	383.198298	185.2
[M+H-H2O]+	327.232400	179.4
[M+HCOO]-	389.233341	192.6
[M+CH3COO]-	403.248991	213.7
[M+Na-2H]-	365.209806	184.1
[M]+	344.23459142	179.5
[M]-	344.23568858	179.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

345.242416

184.8

[M+Na]+

367.224358

190.9

[M-H]-

343.227864

188.0

[M+NH4]+

362.268963

208.2

[M+K]+

383.198298

185.2

[M+H-H2O]+

327.232400

179.4

[M+HCOO]-

389.233341

192.6

[M+CH3COO]-

403.248991

213.7

[M+Na-2H]-

365.209806

184.1

[M]+

344.23459142

179.5

[M]-

344.23568858

179.5

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

13656-78-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe