(7r,8s,9s,10s,13s,14s,17r)-17-ethynyl-10,17-dihydroxy-7,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-3-one (C21H28O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]([C@]4(CC3)C)(C#C)O)O

InChI

InChI=1S/C21H28O3/c1-4-20(23)9-7-16-18-13(2)11-14-12-15(22)5-10-21(14,24)17(18)6-8-19(16,20)3/h1,12-13,16-18,23-24H,5-11H2,2-3H3/t13-,16+,17+,18+,19+,20+,21-/m1/s1

InChIKey

YMNJMUUOXMIQOT-GWXLLEQUSA-N

Compound name

(7R,8S,9S,10S,13S,14S,17R)-17-ethynyl-10,17-dihydroxy-7,13-dimethyl-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]+	329.211136	184.3
[M+Na]+	351.193078	196.2
[M-H]-	327.196584	186.1
[M+NH4]+	346.237683	205.9
[M+K]+	367.167018	182.0
[M+H-H2O]+	311.201120	174.3
[M+HCOO]-	373.202061	188.5
[M+CH3COO]-	387.217711	192.1
[M+Na-2H]-	349.178526	184.3
[M]+	328.20331142	173.7
[M]-	328.20440858	173.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

329.211136

184.3

[M+Na]+

351.193078

196.2

[M-H]-

327.196584

186.1

[M+NH4]+

346.237683

205.9

[M+K]+

367.167018

182.0

[M+H-H2O]+

311.201120

174.3

[M+HCOO]-

373.202061

188.5

[M+CH3COO]-

387.217711

192.1

[M+Na-2H]-

349.178526

184.3

[M]+

328.20331142

173.7

[M]-

328.20440858

173.7

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

(7r,8s,9s,10s,13s,14s,17r)-17-ethynyl-10,17-dihydroxy-7,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-3-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe