CID 176472626

8,9-dihydroxy-5,9-dimethyldec-4-enoic acid

Structural Information

Molecular Formula
C12H22O4
SMILES
CC(=CCCC(=O)O)CCC(C(C)(C)O)O
InChI
InChI=1S/C12H22O4/c1-9(5-4-6-11(14)15)7-8-10(13)12(2,3)16/h5,10,13,16H,4,6-8H2,1-3H3,(H,14,15)
InChIKey
UMAKNLBJEHQQQD-UHFFFAOYSA-N
Compound name
8,9-dihydroxy-5,9-dimethyldec-4-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.15181 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.159086 156.9
[M+Na]+ 253.141028 160.7
[M-H]- 229.144534 152.4
[M+NH4]+ 248.185633 172.7
[M+K]+ 269.114968 158.8
[M+H-H2O]+ 213.149070 152.6
[M+HCOO]- 275.150011 171.1
[M+CH3COO]- 289.165661 186.0
[M+Na-2H]- 251.126476 156.4
[M]+ 230.15126142 156.6
[M]- 230.15235858 156.6
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.