CID 56936327

Dg(31:1)

Structural Information

Molecular Formula
C34H64O5
SMILES
CCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C34H64O5/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-34(37)39-32(30-35)31-38-33(36)28-26-24-22-20-14-12-10-8-6-4-2/h16-17,32,35H,3-15,18-31H2,1-2H3/b17-16-/t32-/m0/s1
InChIKey
OUUNAURDSADCTO-FTIXDTTBSA-N
Compound name
[(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.4754 Da
Monoisotopic Mass

12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.48268 247.4
[M+Na]+ 575.46462 252.9
[M-H]- 551.46812 234.8
[M+NH4]+ 570.50922 249.7
[M+K]+ 591.43856 253.1
[M+H-H2O]+ 535.47266 247.8
[M+HCOO]- 597.47360 250.8
[M+CH3COO]- 611.48925 254.3
[M+Na-2H]- 573.45007 232.3
[M]+ 552.47485 246.8
[M]- 552.47595 246.8
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.