PubChemLite - [(1r,4as,10ar)-7-(1-hydroxy-1-methyl-ethyl)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2h-phenanthren-1-yl]methyl acetate (C22H30O4)

Structural Information

Molecular Formula

SMILES

CC(=O)OC[C@@]1(CCC[C@]2([C@H]1CC(=O)C3=C2C=CC(=C3)C(C)(C)O)C)C

InChI

InChI=1S/C22H30O4/c1-14(23)26-13-21(4)9-6-10-22(5)17-8-7-15(20(2,3)25)11-16(17)18(24)12-19(21)22/h7-8,11,19,25H,6,9-10,12-13H2,1-5H3/t19-,21-,22+/m0/s1

InChIKey

OZJHKGBWQRXAMH-ILWGZMRPSA-N

Compound name

[(1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl 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]+	359.22170	186.5
[M+Na]+	381.20364	192.6
[M-H]-	357.20714	189.5
[M+NH4]+	376.24824	204.9
[M+K]+	397.17758	189.1
[M+H-H2O]+	341.21168	180.9
[M+HCOO]-	403.21262	197.2
[M+CH3COO]-	417.22827	215.7
[M+Na-2H]-	379.18909	189.7
[M]+	358.21387	186.4
[M]-	358.21497	186.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

359.22170

186.5

[M+Na]+

381.20364

192.6

[M-H]-

357.20714

189.5

[M+NH4]+

376.24824

204.9

[M+K]+

397.17758

189.1

[M+H-H2O]+

341.21168

180.9

[M+HCOO]-

403.21262

197.2

[M+CH3COO]-

417.22827

215.7

[M+Na-2H]-

379.18909

189.7

[M]+

358.21387

186.4

[M]-

358.21497

186.4

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

[(1r,4as,10ar)-7-(1-hydroxy-1-methyl-ethyl)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2h-phenanthren-1-yl]methyl acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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