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]+ 327.216596 184.4
[M+Na]+ 349.198538 185.2
[M-H]- 325.202044 178.7
[M+NH4]+ 344.243143 186.3
[M+K]+ 365.172478 182.5
[M+H-H2O]+ 309.206580 178.6
[M+HCOO]- 371.207521 195.8
[M+CH3COO]- 385.223171 206.1
[M+Na-2H]- 347.183986 176.4
[M]+ 326.20877142 184.9
[M]- 326.20986858 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

literature stripe

Patent stripe

No patent data available for this compound.