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]+ 251.16417 153.4
[M+Na]+ 273.14611 161.4
[M+NH4]+ 268.19071 161.3
[M+K]+ 289.12005 157.5
[M-H]- 249.14961 153.6
[M+Na-2H]- 271.13156 156.1
[M]+ 250.15634 154.5
[M]- 250.15744 154.5
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