CID 3014329

Ammonium octyl sebacate

Structural Information

Molecular Formula
C18H34O4
SMILES
CCCCCCCCOC(=O)CCCCCCCCC(=O)O
InChI
InChI=1S/C18H34O4/c1-2-3-4-5-10-13-16-22-18(21)15-12-9-7-6-8-11-14-17(19)20/h2-16H2,1H3,(H,19,20)
InChIKey
GYWCVOZDFNTGAV-UHFFFAOYSA-N
Compound name
10-octoxy-10-oxodecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

559
Patents

314.2457 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.252976 184.0
[M+Na]+ 337.234918 185.8
[M-H]- 313.238424 180.7
[M+NH4]+ 332.279523 197.8
[M+K]+ 353.208858 183.2
[M+H-H2O]+ 297.242960 177.1
[M+HCOO]- 359.243901 201.7
[M+CH3COO]- 373.259551 207.6
[M+Na-2H]- 335.220366 181.7
[M]+ 314.24515142 190.9
[M]- 314.24624858 190.9
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