CID 168680082

Chebi:197445

Structural Information

Molecular Formula
C16H24O7
SMILES
C/C=C/CCCCC/C=C/C(C(=O)O)C(CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C16H24O7/c1-2-3-4-5-6-7-8-9-10-12(14(19)20)16(23,15(21)22)11-13(17)18/h2-3,9-10,12,23H,4-8,11H2,1H3,(H,17,18)(H,19,20)(H,21,22)/b3-2+,10-9+
InChIKey
UVLMDUFYHADCCX-SCIPBJTFSA-N
Compound name
(4E,11E)-2-hydroxytrideca-4,11-diene-1,2,3-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.1522 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.159476 177.4
[M+Na]+ 351.141418 179.3
[M-H]- 327.144924 170.7
[M+NH4]+ 346.186023 174.9
[M+K]+ 367.115358 176.4
[M+H-H2O]+ 311.149460 172.2
[M+HCOO]- 373.150401 179.4
[M+CH3COO]- 387.166051 199.9
[M+Na-2H]- 349.126866 173.9
[M]+ 328.15165142 178.2
[M]- 328.15274858 178.2
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.