CID 15801174

Pentadecyl 6-[(hexadecanoyloxy)methyl]-4-oxo-4h-pyran-3-carboxylate

Structural Information

Molecular Formula
C38H66O6
SMILES
CCCCCCCCCCCCCCCC(=O)OCC1=CC(=O)C(=CO1)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C38H66O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(40)43-32-34-31-35(39)36(33-42-34)44-38(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31,33H,3-30,32H2,1-2H3
InChIKey
SGEADTGIZKXPIP-UHFFFAOYSA-N
Compound name
(5-hexadecanoyloxy-4-oxopyran-2-yl)methyl hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

165
Patents

618.48596 Da
Monoisotopic Mass

14.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.49324 247.7
[M+Na]+ 641.47518 256.8
[M-H]- 617.47868 236.9
[M+NH4]+ 636.51978 253.4
[M+K]+ 657.44912 254.6
[M+H-H2O]+ 601.48322 252.5
[M+HCOO]- 663.48416 263.9
[M+CH3COO]- 677.49981 268.3
[M+Na-2H]- 639.46063 234.0
[M]+ 618.48541 250.0
[M]- 618.48651 250.0
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

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