CID 56937560

1-tridecanoyl-2-(9z-pentadecenoyl)-3-nonadecanoyl-sn-glycerol

Structural Information

Molecular Formula
C50H94O6
SMILES
CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCC
InChI
InChI=1S/C50H94O6/c1-4-7-10-13-16-19-22-24-25-26-27-29-31-34-37-40-43-49(52)55-46-47(45-54-48(51)42-39-36-33-30-21-18-15-12-9-6-3)56-50(53)44-41-38-35-32-28-23-20-17-14-11-8-5-2/h17,20,47H,4-16,18-19,21-46H2,1-3H3/b20-17-/t47-/m1/s1
InChIKey
BCOANEYUAOFJDU-WGKHYTJYSA-N
Compound name
[(2R)-2-[(Z)-pentadec-9-enoyl]oxy-3-tridecanoyloxypropyl] nonadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

790.705 Da
Monoisotopic Mass

20.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.71228 301.7
[M+Na]+ 813.69422 306.1
[M-H]- 789.69772 286.5
[M+NH4]+ 808.73882 308.8
[M+K]+ 829.66816 312.8
[M+H-H2O]+ 773.70226 302.4
[M+HCOO]- 835.70320 299.2
[M+CH3COO]- 849.71885 300.4
[M+Na-2H]- 811.67967 281.6
[M]+ 790.70445 302.9
[M]- 790.70555 302.9
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.