25862-97-9 (C22H30O3)

Structural Information

Molecular Formula

SMILES

CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=CC4=CC(=O)CC[C@]34C)C

InChI

InChI=1S/C22H30O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h5-6,13,16-19H,4,7-12H2,1-3H3/t16-,17-,18-,19-,21-,22-/m0/s1

InChIKey

UDBOJNPOZOKLHR-BLQWBTBKSA-N

Compound name

[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate

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	185.2
[M+Na]+	365.208698	190.6
[M-H]-	341.212204	189.6
[M+NH4]+	360.253303	207.2
[M+K]+	381.182638	185.4
[M+H-H2O]+	325.216740	178.5
[M+HCOO]-	387.217681	196.1
[M+CH3COO]-	401.233331	213.9
[M+Na-2H]-	363.194146	184.9
[M]+	342.21893142	182.0
[M]-	342.22002858	182.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

343.226756

185.2

[M+Na]+

365.208698

190.6

[M-H]-

341.212204

189.6

[M+NH4]+

360.253303

207.2

[M+K]+

381.182638

185.4

[M+H-H2O]+

325.216740

178.5

[M+HCOO]-

387.217681

196.1

[M+CH3COO]-

401.233331

213.9

[M+Na-2H]-

363.194146

184.9

[M]+

342.21893142

182.0

[M]-

342.22002858

182.0

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

25862-97-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe