CID 3508640

8-hydroxy-4(6)-lactarene-5,14-dial

Structural Information

Molecular Formula
C15H22O3
SMILES
CC1C=C(C(C(C2C1CC(C2)(C)C)O)C=O)C=O
InChI
InChI=1S/C15H22O3/c1-9-4-10(7-16)13(8-17)14(18)12-6-15(2,3)5-11(9)12/h4,7-9,11-14,18H,5-6H2,1-3H3
InChIKey
XXMVNOYKYOCDTD-UHFFFAOYSA-N
Compound name
4-hydroxy-2,2,8-trimethyl-3,3a,4,5,8,8a-hexahydro-1H-azulene-5,6-dicarbaldehyde
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

27
Patents

250.15689 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.164166 153.2
[M+Na]+ 273.146108 160.0
[M-H]- 249.149614 157.9
[M+NH4]+ 268.190713 174.0
[M+K]+ 289.120048 159.8
[M+H-H2O]+ 233.154150 150.0
[M+HCOO]- 295.155091 170.8
[M+CH3COO]- 309.170741 196.2
[M+Na-2H]- 271.131556 153.8
[M]+ 250.15634142 150.5
[M]- 250.15743858 150.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.