CID 77769

Dicyclohexyl sebacate

Structural Information

Molecular Formula
C22H38O4
SMILES
C1CCC(CC1)OC(=O)CCCCCCCCC(=O)OC2CCCCC2
InChI
InChI=1S/C22H38O4/c23-21(25-19-13-7-5-8-14-19)17-11-3-1-2-4-12-18-22(24)26-20-15-9-6-10-16-20/h19-20H,1-18H2
InChIKey
OQCGQYSHNVXOJM-UHFFFAOYSA-N
Compound name
dicyclohexyl decanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

79
Patents

366.277 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.284276 195.8
[M+Na]+ 389.266218 192.5
[M-H]- 365.269724 198.3
[M+NH4]+ 384.310823 206.7
[M+K]+ 405.240158 190.1
[M+H-H2O]+ 349.274260 186.7
[M+HCOO]- 411.275201 207.9
[M+CH3COO]- 425.290851 215.0
[M+Na-2H]- 387.251666 191.2
[M]+ 366.27645142 192.0
[M]- 366.27754858 192.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe