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]+ 329.15948 177.4
[M+Na]+ 351.14142 179.3
[M-H]- 327.14492 170.7
[M+NH4]+ 346.18602 174.9
[M+K]+ 367.11536 176.4
[M+H-H2O]+ 311.14946 172.2
[M+HCOO]- 373.15040 179.4
[M+CH3COO]- 387.16605 199.9
[M+Na-2H]- 349.12687 173.9
[M]+ 328.15165 178.2
[M]- 328.15275 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.