CID 86791

18794-74-6

Structural Information

Molecular Formula
C39H80O3
SMILES
CCCCCCCCCCCCCCCCCCOCC(COCCCCCCCCCCCCCCCCCC)O
InChI
InChI=1S/C39H80O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-37-39(40)38-42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-40H,3-38H2,1-2H3
InChIKey
OCBCKLNPFLODGO-UHFFFAOYSA-N
Compound name
1,3-dioctadecoxypropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

337
Patents

596.6107 Da
Monoisotopic Mass

17.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.61798 268.6
[M+Na]+ 619.59992 271.3
[M-H]- 595.60342 247.1
[M+NH4]+ 614.64452 265.0
[M+K]+ 635.57386 274.1
[M+H-H2O]+ 579.60796 266.6
[M+HCOO]- 641.60890 272.0
[M+CH3COO]- 655.62455 267.3
[M+Na-2H]- 617.58537 249.1
[M]+ 596.61015 267.9
[M]- 596.61125 267.9
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

patents stripe