CID 91713305

Nvwvqmgkdqxqmr-uhfffaoysa-n

Structural Information

Molecular Formula
C24H46O4
SMILES
CCCCCCCCCCOC(=O)CCCCC(=O)OCC(CC)CCCC
InChI
InChI=1S/C24H46O4/c1-4-7-9-10-11-12-13-16-20-27-23(25)18-14-15-19-24(26)28-21-22(6-3)17-8-5-2/h22H,4-21H2,1-3H3
InChIKey
NVWVQMGKDQXQMR-UHFFFAOYSA-N
Compound name
1-O-decyl 6-O-(2-ethylhexyl) hexanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

398.3396 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.346876 211.3
[M+Na]+ 421.328818 211.1
[M-H]- 397.332324 208.4
[M+NH4]+ 416.373423 215.8
[M+K]+ 437.302758 208.3
[M+H-H2O]+ 381.336860 203.4
[M+HCOO]- 443.337801 220.2
[M+CH3COO]- 457.353451 227.9
[M+Na-2H]- 419.314266 205.2
[M]+ 398.33905142 221.8
[M]- 398.34014858 221.8
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