55542-26-2 (C22H30O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C#CCO)O)C

InChI

InChI=1S/C22H30O3/c1-20-10-6-16(24)14-15(20)4-5-17-18(20)7-11-21(2)19(17)8-12-22(21,25)9-3-13-23/h14,17-19,23,25H,4-8,10-13H2,1-2H3/t17-,18+,19+,20+,21+,22+/m1/s1

InChIKey

GBFFSHZRGVVSDW-GUCLMQHLSA-N

Compound name

(8R,9S,10R,13S,14S,17S)-17-hydroxy-17-(3-hydroxyprop-1-ynyl)-10,13-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]+	343.226756	189.6
[M+Na]+	365.208698	200.5
[M-H]-	341.212204	190.9
[M+NH4]+	360.253303	210.5
[M+K]+	381.182638	185.9
[M+H-H2O]+	325.216740	179.1
[M+HCOO]-	387.217681	193.5
[M+CH3COO]-	401.233331	196.7
[M+Na-2H]-	363.194146	189.5
[M]+	342.21893142	178.7
[M]-	342.22002858	178.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

343.226756

189.6

[M+Na]+

365.208698

200.5

[M-H]-

341.212204

190.9

[M+NH4]+

360.253303

210.5

[M+K]+

381.182638

185.9

[M+H-H2O]+

325.216740

179.1

[M+HCOO]-

387.217681

193.5

[M+CH3COO]-

401.233331

196.7

[M+Na-2H]-

363.194146

189.5

[M]+

342.21893142

178.7

[M]-

342.22002858

178.7

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

55542-26-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe