19637-28-6 (C22H28O3)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3CCC(=O)C4)C)C#C

InChI

InChI=1S/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,18-20H,5-13H2,2-3H3/t18-,19-,20+,21+,22+/m1/s1

InChIKey

PKMFOAKNKZEDBU-AANPDWTMSA-N

Compound name

[(8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-3-oxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate

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]+	341.211136	186.5
[M+Na]+	363.193078	196.4
[M-H]-	339.196584	189.6
[M+NH4]+	358.237683	206.5
[M+K]+	379.167018	183.7
[M+H-H2O]+	323.201120	175.1
[M+HCOO]-	385.202061	192.2
[M+CH3COO]-	399.217711	194.1
[M+Na-2H]-	361.178526	184.9
[M]+	340.20331142	176.8
[M]-	340.20440858	176.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

341.211136

186.5

[M+Na]+

363.193078

196.4

[M-H]-

339.196584

189.6

[M+NH4]+

358.237683

206.5

[M+K]+

379.167018

183.7

[M+H-H2O]+

323.201120

175.1

[M+HCOO]-

385.202061

192.2

[M+CH3COO]-

399.217711

194.1

[M+Na-2H]-

361.178526

184.9

[M]+

340.20331142

176.8

[M]-

340.20440858

176.8

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

19637-28-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe