CID 10335108

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

Structural Information

Molecular Formula
C20H30O2
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

compound 2d structure
1
Annotation Hits

1
References

0
Patents

302.22458 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.23186 171.5
[M+Na]+ 325.21380 176.9
[M-H]- 301.21730 176.0
[M+NH4]+ 320.25840 192.8
[M+K]+ 341.18774 173.9
[M+H-H2O]+ 285.22184 168.0
[M+HCOO]- 347.22278 183.2
[M+CH3COO]- 361.23843 207.3
[M+Na-2H]- 323.19925 169.9
[M]+ 302.22403 164.8
[M]- 302.22513 164.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.