CID 56936352

1-(9z-tetradecenoyl)-2-heptadecanoyl-sn-glycerol

Structural Information

Molecular Formula
C34H64O5
SMILES
CCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\CCCC
InChI
InChI=1S/C34H64O5/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-34(37)39-32(30-35)31-38-33(36)28-26-24-22-20-18-14-12-10-8-6-4-2/h10,12,32,35H,3-9,11,13-31H2,1-2H3/b12-10-/t32-/m0/s1
InChIKey
VSWGHGWEPKCEBQ-PBWXCMRYSA-N
Compound name
[(2S)-1-hydroxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] heptadecanoate
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.