CID 102609

1335-49-5

Structural Information

Molecular Formula
C22H42O6
SMILES
CCCCCCCCCCCCCCCC(=O)OC(C)C(=O)OCC(CO)O
InChI
InChI=1S/C22H42O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(25)28-19(2)22(26)27-18-20(24)17-23/h19-20,23-24H,3-18H2,1-2H3
InChIKey
DCOCIAQCXDPXPG-UHFFFAOYSA-N
Compound name
[1-(2,3-dihydroxypropoxy)-1-oxopropan-2-yl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

402.29813 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.30541 207.7
[M+Na]+ 425.28735 214.1
[M-H]- 401.29085 201.1
[M+NH4]+ 420.33195 210.6
[M+K]+ 441.26129 204.8
[M+H-H2O]+ 385.29539 200.2
[M+HCOO]- 447.29633 211.5
[M+CH3COO]- 461.31198 221.8
[M+Na-2H]- 423.27280 200.7
[M]+ 402.29758 207.4
[M]- 402.29868 207.4
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

patents stripe