Hydroxy-isopropyl-dimethyl-methylene-[?]one (C20H30O2)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC[C@]2([C@@H]1[C@@H]3CCC(=C)[C@H](C[C@]3(CC2=O)C)O)C

InChI

InChI=1S/C20H30O2/c1-12(2)14-8-9-20(5)17(22)11-19(4)10-16(21)13(3)6-7-15(19)18(14)20/h8,12,15-16,18,21H,3,6-7,9-11H2,1-2,4-5H3/t15-,16-,18-,19-,20+/m0/s1

InChIKey

YBQUCTGYBPMQDP-CZKCSJLSSA-N

Compound name

(3aS,5aS,7S,10aS,10bR)-7-hydroxy-3a,5a-dimethyl-8-methylidene-1-propan-2-yl-3,5,6,7,9,10,10a,10b-octahydrocyclohepta[e]inden-4-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]+	303.231856	171.5
[M+Na]+	325.213798	176.9
[M-H]-	301.217304	176.0
[M+NH4]+	320.258403	192.8
[M+K]+	341.187738	173.9
[M+H-H2O]+	285.221840	168.0
[M+HCOO]-	347.222781	183.2
[M+CH3COO]-	361.238431	207.3
[M+Na-2H]-	323.199246	169.9
[M]+	302.22403142	164.8
[M]-	302.22512858	164.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

303.231856

171.5

[M+Na]+

325.213798

176.9

[M-H]-

301.217304

176.0

[M+NH4]+

320.258403

192.8

[M+K]+

341.187738

173.9

[M+H-H2O]+

285.221840

168.0

[M+HCOO]-

347.222781

183.2

[M+CH3COO]-

361.238431

207.3

[M+Na-2H]-

323.199246

169.9

[M]+

302.22403142

164.8

[M]-

302.22512858

164.8

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

Hydroxy-isopropyl-dimethyl-methylene-[?]one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe