CID 171116396

Methyl-2r-hydroxy-goshuyic acid

Structural Information

Molecular Formula
C15H26O3
SMILES
CCCCC/C=C\C/C=C\CC[C@H](C(=O)OC)O
InChI
InChI=1S/C15H26O3/c1-3-4-5-6-7-8-9-10-11-12-13-14(16)15(17)18-2/h7-8,10-11,14,16H,3-6,9,12-13H2,1-2H3/b8-7-,11-10-/t14-/m1/s1
InChIKey
YYDFAHOVAQTTJY-FFFXRQPCSA-N
Compound name
methyl (2R,5Z,8Z)-2-hydroxytetradeca-5,8-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.1882 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.19548 166.5
[M+Na]+ 277.17742 170.2
[M-H]- 253.18092 164.0
[M+NH4]+ 272.22202 183.0
[M+K]+ 293.15136 167.3
[M+H-H2O]+ 237.18546 160.7
[M+HCOO]- 299.18640 185.3
[M+CH3COO]- 313.20205 194.5
[M+Na-2H]- 275.16287 165.8
[M]+ 254.18765 170.0
[M]- 254.18875 170.0
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.