CID 156581611

Cladosporacid b

Structural Information

Molecular Formula
C12H22O4
SMILES
CC(CC(CCCCC/C=C/C(=O)O)O)O
InChI
InChI=1S/C12H22O4/c1-10(13)9-11(14)7-5-3-2-4-6-8-12(15)16/h6,8,10-11,13-14H,2-5,7,9H2,1H3,(H,15,16)/b8-6+
InChIKey
QOIUJZNTHOTPEI-SOFGYWHQSA-N
Compound name
(E)-9,11-dihydroxydodec-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.15181 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.159086 158.3
[M+Na]+ 253.141028 161.6
[M-H]- 229.144534 153.4
[M+NH4]+ 248.185633 174.0
[M+K]+ 269.114968 159.3
[M+H-H2O]+ 213.149070 153.1
[M+HCOO]- 275.150011 173.9
[M+CH3COO]- 289.165661 185.6
[M+Na-2H]- 251.126476 156.8
[M]+ 230.15126142 158.4
[M]- 230.15235858 158.4
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.