CID 137349305

(7r,12r,13r)-13-formyl-12,14-dihydroxy-3,5,7-trimethyltetradeca-2,4-dienoic acid

Structural Information

Molecular Formula
C18H30O5
SMILES
C[C@H](CCCC[C@H]([C@@H](CO)C=O)O)C/C(=C/C(=C\C(=O)O)/C)/C
InChI
InChI=1S/C18H30O5/c1-13(8-14(2)9-15(3)10-18(22)23)6-4-5-7-17(21)16(11-19)12-20/h9-11,13,16-17,20-21H,4-8,12H2,1-3H3,(H,22,23)/b14-9+,15-10-/t13-,16-,17-/m1/s1
InChIKey
CJCDMTWCUXKYGF-CVMZGLRPSA-N
Compound name
(2Z,4E,7R,12R,13R)-13-formyl-12,14-dihydroxy-3,5,7-trimethyltetradeca-2,4-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.20932 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.21660 184.4
[M+Na]+ 349.19854 185.2
[M-H]- 325.20204 178.7
[M+NH4]+ 344.24314 186.3
[M+K]+ 365.17248 182.5
[M+H-H2O]+ 309.20658 178.6
[M+HCOO]- 371.20752 195.8
[M+CH3COO]- 385.22317 206.1
[M+Na-2H]- 347.18399 176.4
[M]+ 326.20877 184.9
[M]- 326.20987 184.9
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.