CID 558012

2,2'-methylenebis(5,5-dimethyl-3-hydroxy-2-cyclohexen-1-one)

Structural Information

Molecular Formula
C17H24O4
SMILES
CC1(CC(=C(C(=O)C1)CC2=C(CC(CC2=O)(C)C)O)O)C
InChI
InChI=1S/C17H24O4/c1-16(2)6-12(18)10(13(19)7-16)5-11-14(20)8-17(3,4)9-15(11)21/h18,20H,5-9H2,1-4H3
InChIKey
LAGNNAWSJPPMCH-UHFFFAOYSA-N
Compound name
3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

2
Patents

292.16745 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.17473 164.0
[M+Na]+ 315.15667 172.3
[M-H]- 291.16017 168.6
[M+NH4]+ 310.20127 183.0
[M+K]+ 331.13061 169.0
[M+H-H2O]+ 275.16471 159.6
[M+HCOO]- 337.16565 179.8
[M+CH3COO]- 351.18130 200.8
[M+Na-2H]- 313.14212 164.9
[M]+ 292.16690 162.6
[M]- 292.16800 162.6
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

patents stripe