CID 22833366

1-hexanol, 2-ethyl-, c5-12 dicarboxylates (2:1)

Structural Information

Molecular Formula
C24H46O6
SMILES
CCC(CCCCOC(=O)CCCCCCC(=O)OCCCCC(CC)CO)CO
InChI
InChI=1S/C24H46O6/c1-3-21(19-25)13-9-11-17-29-23(27)15-7-5-6-8-16-24(28)30-18-12-10-14-22(4-2)20-26/h21-22,25-26H,3-20H2,1-2H3
InChIKey
NYTPTDFCOOWIGR-UHFFFAOYSA-N
Compound name
bis[5-(hydroxymethyl)heptyl] octanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.32944 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.336716 215.5
[M+Na]+ 453.318658 221.0
[M-H]- 429.322164 207.6
[M+NH4]+ 448.363263 217.8
[M+K]+ 469.292598 218.2
[M+H-H2O]+ 413.326700 208.7
[M+HCOO]- 475.327641 218.0
[M+CH3COO]- 489.343291 227.5
[M+Na-2H]- 451.304106 208.5
[M]+ 430.32889142 214.6
[M]- 430.32998858 214.6
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

No patent data available for this compound.