CID 14412873

4-hydroxy-5-(hydroxymethyl)-2,2,8-trimethyl-3,3a,4,5,8,8a-hexahydro-1h-azulene-6-carbaldehyde

Structural Information

Molecular Formula
C15H24O3
SMILES
CC1C=C(C(C(C2C1CC(C2)(C)C)O)CO)C=O
InChI
InChI=1S/C15H24O3/c1-9-4-10(7-16)13(8-17)14(18)12-6-15(2,3)5-11(9)12/h4,7,9,11-14,17-18H,5-6,8H2,1-3H3
InChIKey
MABZIKXHSLOMDZ-UHFFFAOYSA-N
Compound name
4-hydroxy-5-(hydroxymethyl)-2,2,8-trimethyl-3,3a,4,5,8,8a-hexahydro-1H-azulene-6-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

252.17255 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.17983 155.5
[M+Na]+ 275.16177 161.5
[M-H]- 251.16527 158.8
[M+NH4]+ 270.20637 175.6
[M+K]+ 291.13571 161.2
[M+H-H2O]+ 235.16981 152.4
[M+HCOO]- 297.17075 171.4
[M+CH3COO]- 311.18640 194.6
[M+Na-2H]- 273.14722 155.5
[M]+ 252.17200 151.7
[M]- 252.17310 151.7
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.