CID 14412873

100288-35-5

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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	253.179826	155.5
[M+Na]+	275.161768	161.5
[M-H]-	251.165274	158.8
[M+NH4]+	270.206373	175.6
[M+K]+	291.135708	161.2
[M+H-H2O]+	235.169810	152.4
[M+HCOO]-	297.170751	171.4
[M+CH3COO]-	311.186401	194.6
[M+Na-2H]-	273.147216	155.5
[M]+	252.17200142	151.7
[M]-	252.17309858	151.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.