CID 56939139

1-(9z-pentadecenoyl)-2-hexadecanoyl-3-heptadecanoyl-sn-glycerol

Structural Information

Molecular Formula
C51H96O6
SMILES
CCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C51H96O6/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-28-24-21-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h18,21,48H,4-17,19-20,22-47H2,1-3H3/b21-18-/t48-/m1/s1
InChIKey
SQCVRGXRRQLDSC-KEZPGYJSSA-N
Compound name
[(2S)-2-hexadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] heptadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

804.7207 Da
Monoisotopic Mass

21.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.72798 304.8
[M+Na]+ 827.70992 309.0
[M-H]- 803.71342 289.2
[M+NH4]+ 822.75452 311.9
[M+K]+ 843.68386 316.2
[M+H-H2O]+ 787.71796 305.5
[M+HCOO]- 849.71890 302.0
[M+CH3COO]- 863.73455 303.0
[M+Na-2H]- 825.69537 284.4
[M]+ 804.72015 306.1
[M]- 804.72125 306.1
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.