CID 3022577

2-hydroxytriacontyl 12-hydroxyoctadecanoate

Structural Information

Molecular Formula
C48H96O4
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(COC(=O)CCCCCCCCCCC(CCCCCC)O)O
InChI
InChI=1S/C48H96O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-32-35-39-43-47(50)45-52-48(51)44-40-36-33-30-29-31-34-38-42-46(49)41-37-8-6-4-2/h46-47,49-50H,3-45H2,1-2H3
InChIKey
YOCODWKDRYTJHK-UHFFFAOYSA-N
Compound name
2-hydroxytriacontyl 12-hydroxyoctadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

736.73083 Da
Monoisotopic Mass

20.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.73811 295.1
[M+Na]+ 759.72005 296.4
[M-H]- 735.72355 274.5
[M+NH4]+ 754.76465 293.4
[M+K]+ 775.69399 303.5
[M+H-H2O]+ 719.72809 292.5
[M+HCOO]- 781.72903 289.7
[M+CH3COO]- 795.74468 290.6
[M+Na-2H]- 757.70550 272.8
[M]+ 736.73028 293.2
[M]- 736.73138 293.2
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.