CID 3085145

Einecs 261-327-4

Structural Information

Molecular Formula
C23H46O5
SMILES
CCCCCCCCC(CCC(CCCCCCC)O)C(=O)OCC(CO)O
InChI
InChI=1S/C23H46O5/c1-3-5-7-9-11-12-14-20(23(27)28-19-22(26)18-24)16-17-21(25)15-13-10-8-6-4-2/h20-22,24-26H,3-19H2,1-2H3
InChIKey
OBTIXPYWUOHRHI-UHFFFAOYSA-N
Compound name
2,3-dihydroxypropyl 5-hydroxy-2-octyldodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.33453 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.34181 211.6
[M+Na]+ 425.32375 209.6
[M-H]- 401.32725 201.6
[M+NH4]+ 420.36835 209.9
[M+K]+ 441.29769 206.5
[M+H-H2O]+ 385.33179 204.2
[M+HCOO]- 447.33273 211.2
[M+CH3COO]- 461.34838 221.7
[M+Na-2H]- 423.30920 203.3
[M]+ 402.33398 217.4
[M]- 402.33508 217.4
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

No patent data available for this compound.