CID 9543690

Dg(34:2)

Structural Information

Molecular Formula
C37H68O5
SMILES
CCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\C/C=C\CCCC
InChI
InChI=1S/C37H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(39)41-34-35(33-38)42-37(40)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h10,12,16,18,35,38H,3-9,11,13-15,17,19-34H2,1-2H3/b12-10-,18-16-/t35-/m0/s1
InChIKey
MHHWRIGSACMXBI-OBMFRSCZSA-N
Compound name
[(2S)-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-hydroxypropyl] heptadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

592.50665 Da
Monoisotopic Mass

13.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.51393 255.5
[M+Na]+ 615.49587 261.0
[M-H]- 591.49937 242.5
[M+NH4]+ 610.54047 258.0
[M+K]+ 631.46981 262.1
[M+H-H2O]+ 575.50391 255.6
[M+HCOO]- 637.50485 258.6
[M+CH3COO]- 651.52050 261.4
[M+Na-2H]- 613.48132 239.6
[M]+ 592.50610 254.6
[M]- 592.50720 254.6
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.