CID 169813

36781-83-6

Structural Information

Molecular Formula
C40H80O3
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC(CCCCCC)O
InChI
InChI=1S/C40H80O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-23-26-29-33-37-40(42)43-38-34-30-27-24-21-22-25-28-32-36-39(41)35-31-8-6-4-2/h39,41H,3-38H2,1-2H3
InChIKey
BPIZTXQQUVZKFT-UHFFFAOYSA-N
Compound name
12-hydroxyoctadecyl docosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

15
Patents

608.6107 Da
Monoisotopic Mass

17.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.617976 268.6
[M+Na]+ 631.599918 272.3
[M-H]- 607.603424 249.2
[M+NH4]+ 626.644523 266.9
[M+K]+ 647.573858 275.6
[M+H-H2O]+ 591.607960 267.2
[M+HCOO]- 653.608901 270.2
[M+CH3COO]- 667.624551 269.4
[M+Na-2H]- 629.585366 250.0
[M]+ 608.61015142 267.8
[M]- 608.61124858 267.8
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