CID 90703

25062-49-1

Structural Information

Molecular Formula
C42H82O6
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCCOCCOCCOC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C42H82O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(43)47-39-37-45-35-36-46-38-40-48-42(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3
InChIKey
YBRJTUFWBLSLHY-UHFFFAOYSA-N
Compound name
2-[2-(2-octadecanoyloxyethoxy)ethoxy]ethyl octadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2312
Patents

682.61115 Da
Monoisotopic Mass

16.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.61843 281.3
[M+Na]+ 705.60037 284.7
[M-H]- 681.60387 264.3
[M+NH4]+ 700.64497 284.6
[M+K]+ 721.57431 288.1
[M+H-H2O]+ 665.60841 281.5
[M+HCOO]- 727.60935 284.8
[M+CH3COO]- 741.62500 280.6
[M+Na-2H]- 703.58582 262.0
[M]+ 682.61060 282.1
[M]- 682.61170 282.1
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