[(1r,4as,9s,10ar)-1-(hydroxymethyl)-7-(1-hydroxy-1-methyl-ethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate (C22H32O4)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1C[C@H]2[C@](CCC[C@@]2(C3=C1C=C(C=C3)C(C)(C)O)C)(C)CO

InChI

InChI=1S/C22H32O4/c1-14(24)26-18-12-19-21(4,13-23)9-6-10-22(19,5)17-8-7-15(11-16(17)18)20(2,3)25/h7-8,11,18-19,23,25H,6,9-10,12-13H2,1-5H3/t18-,19-,21-,22+/m0/s1

InChIKey

BMECVPLSANCUQB-BLKABHOGSA-N

Compound name

[(1R,4aS,9S,10aR)-1-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-9-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]+	361.237346	188.8
[M+Na]+	383.219288	194.1
[M-H]-	359.222794	190.3
[M+NH4]+	378.263893	206.4
[M+K]+	399.193228	190.5
[M+H-H2O]+	343.227330	183.4
[M+HCOO]-	405.228271	197.7
[M+CH3COO]-	419.243921	214.2
[M+Na-2H]-	381.204736	191.5
[M]+	360.22952142	187.6
[M]-	360.23061858	187.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.237346

188.8

[M+Na]+

383.219288

194.1

[M-H]-

359.222794

190.3

[M+NH4]+

378.263893

206.4

[M+K]+

399.193228

190.5

[M+H-H2O]+

343.227330

183.4

[M+HCOO]-

405.228271

197.7

[M+CH3COO]-

419.243921

214.2

[M+Na-2H]-

381.204736

191.5

[M]+

360.22952142

187.6

[M]-

360.23061858

187.6

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

[(1r,4as,9s,10ar)-1-(hydroxymethyl)-7-(1-hydroxy-1-methyl-ethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe