Endrisone (C22H30O3)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@H]2[C@@H]3CC[C@@H]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)C(=O)C

InChI

InChI=1S/C22H30O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h7-8,10,12,15-17,19-20,25H,5-6,9,11H2,1-4H3/t12-,15-,16+,17-,19-,20+,21-,22+/m0/s1

InChIKey

VDNZZIYSCXESNI-ILSZZQPISA-N

Compound name

(6S,8S,9S,10R,11S,13S,14S,17S)-17-acetyl-11-hydroxy-6,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[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	183.5
[M+Na]+	365.208698	190.2
[M-H]-	341.212204	187.2
[M+NH4]+	360.253303	205.4
[M+K]+	381.182638	184.4
[M+H-H2O]+	325.216740	178.0
[M+HCOO]-	387.217681	192.8
[M+CH3COO]-	401.233331	214.9
[M+Na-2H]-	363.194146	182.0
[M]+	342.21893142	179.5
[M]-	342.22002858	179.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

343.226756

183.5

[M+Na]+

365.208698

190.2

[M-H]-

341.212204

187.2

[M+NH4]+

360.253303

205.4

[M+K]+

381.182638

184.4

[M+H-H2O]+

325.216740

178.0

[M+HCOO]-

387.217681

192.8

[M+CH3COO]-

401.233331

214.9

[M+Na-2H]-

363.194146

182.0

[M]+

342.21893142

179.5

[M]-

342.22002858

179.5

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

Endrisone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe