CID 84830

Octadecanoic acid, 2,2-dimethyl-1,3-propanediyl ester

Structural Information

Molecular Formula
C41H80O4
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C41H80O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(42)44-37-41(3,4)38-45-40(43)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-38H2,1-4H3
InChIKey
WZZRCFLIGSUOOC-UHFFFAOYSA-N
Compound name
(2,2-dimethyl-3-octadecanoyloxypropyl) octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

538
Patents

636.60565 Da
Monoisotopic Mass

18.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.61293 268.1
[M+Na]+ 659.59487 272.5
[M-H]- 635.59837 252.8
[M+NH4]+ 654.63947 271.4
[M+K]+ 675.56881 277.1
[M+H-H2O]+ 619.60291 266.4
[M+HCOO]- 681.60385 273.0
[M+CH3COO]- 695.61950 275.5
[M+Na-2H]- 657.58032 250.6
[M]+ 636.60510 270.1
[M]- 636.60620 270.1
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