CID 21117732

Batyl monostearate

Structural Information

Molecular Formula
C39H78O4
SMILES
CCCCCCCCCCCCCCCCCCOC(CO)COC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C39H78O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42-38(36-40)37-43-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38,40H,3-37H2,1-2H3
InChIKey
VANDYJBJBDMJHQ-UHFFFAOYSA-N
Compound name
(3-hydroxy-2-octadecoxypropyl) octadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

51
Patents

610.59 Da
Monoisotopic Mass

16.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.59728 267.5
[M+Na]+ 633.57922 270.8
[M-H]- 609.58272 249.1
[M+NH4]+ 628.62382 266.6
[M+K]+ 649.55316 273.7
[M+H-H2O]+ 593.58726 266.4
[M+HCOO]- 655.58820 269.5
[M+CH3COO]- 669.60385 268.3
[M+Na-2H]- 631.56467 248.9
[M]+ 610.58945 266.8
[M]- 610.59055 266.8
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