CID 56937162

1-dodecanoyl-2-heptadecanoyl-3-(9z-heptadecenoyl)-sn-glycerol

Structural Information

Molecular Formula
C49H92O6
SMILES
CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCC
InChI
InChI=1S/C49H92O6/c1-4-7-10-13-16-19-21-23-25-27-30-33-36-39-42-48(51)54-45-46(44-53-47(50)41-38-35-32-29-18-15-12-9-6-3)55-49(52)43-40-37-34-31-28-26-24-22-20-17-14-11-8-5-2/h21,23,46H,4-20,22,24-45H2,1-3H3/b23-21-/t46-/m1/s1
InChIKey
YLHVUIDQKPQTFM-CRPILRSJSA-N
Compound name
[(2R)-1-dodecanoyloxy-3-[(Z)-heptadec-9-enoyl]oxypropan-2-yl] heptadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

776.6894 Da
Monoisotopic Mass

19.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 777.69668 298.6
[M+Na]+ 799.67862 303.1
[M-H]- 775.68212 283.7
[M+NH4]+ 794.72322 305.7
[M+K]+ 815.65256 309.5
[M+H-H2O]+ 759.68666 299.4
[M+HCOO]- 821.68760 296.4
[M+CH3COO]- 835.70325 297.9
[M+Na-2H]- 797.66407 278.9
[M]+ 776.68885 299.7
[M]- 776.68995 299.7
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.