CID 171118929

2-juniperoyl glycerol

Structural Information

Molecular Formula
C23H38O4
SMILES
CC/C=C\C/C=C\C/C=C\CCCC/C=C\CCCC(=O)OC(CO)CO
InChI
InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h3-4,6-7,9-10,15-16,22,24-25H,2,5,8,11-14,17-21H2,1H3/b4-3-,7-6-,10-9-,16-15-
InChIKey
AGCXNJPBUFLJIX-OUJQXAOTSA-N
Compound name
1,3-dihydroxypropan-2-yl (5Z,11Z,14Z,17Z)-icosa-5,11,14,17-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.277 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.28428 202.2
[M+Na]+ 401.26622 202.7
[M-H]- 377.26972 196.8
[M+NH4]+ 396.31082 199.5
[M+K]+ 417.24016 196.2
[M+H-H2O]+ 361.27426 195.0
[M+HCOO]- 423.27520 210.8
[M+CH3COO]- 437.29085 214.9
[M+Na-2H]- 399.25167 197.0
[M]+ 378.27645 206.6
[M]- 378.27755 206.6
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.