CID 44189001

Delta9-4-neurof

Structural Information

Molecular Formula
C22H34O6
SMILES
CC/C=C\C/C=C\C/C=C\CC(/C=C/C(C1CC(C(O1)CCC(=O)O)O)O)O
InChI
InChI=1S/C22H34O6/c1-2-3-4-5-6-7-8-9-10-11-17(23)12-13-18(24)21-16-19(25)20(28-21)14-15-22(26)27/h3-4,6-7,9-10,12-13,17-21,23-25H,2,5,8,11,14-16H2,1H3,(H,26,27)/b4-3-,7-6-,10-9-,13-12+
InChIKey
YAWXQASCPGBUSW-XNZIDJMMSA-N
Compound name
3-[5-[(2E,6Z,9Z,12Z)-1,4-dihydroxypentadeca-2,6,9,12-tetraenyl]-3-hydroxyoxolan-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.23553 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.24281 202.9
[M+Na]+ 417.22475 203.1
[M-H]- 393.22825 199.2
[M+NH4]+ 412.26935 211.5
[M+K]+ 433.19869 197.9
[M+H-H2O]+ 377.23279 196.6
[M+HCOO]- 439.23373 213.0
[M+CH3COO]- 453.24938 212.4
[M+Na-2H]- 415.21020 194.6
[M]+ 394.23498 202.0
[M]- 394.23608 202.0
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.