CID 90069

Trimethylolethane triheptanoate

Structural Information

Molecular Formula
C26H48O6
SMILES
CCCCCCC(=O)OCC(C)(COC(=O)CCCCCC)COC(=O)CCCCCC
InChI
InChI=1S/C26H48O6/c1-5-8-11-14-17-23(27)30-20-26(4,21-31-24(28)18-15-12-9-6-2)22-32-25(29)19-16-13-10-7-3/h5-22H2,1-4H3
InChIKey
ZMAZJSDJZUMVHX-UHFFFAOYSA-N
Compound name
[3-heptanoyloxy-2-(heptanoyloxymethyl)-2-methylpropyl] heptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.3451 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.35238 218.1
[M+Na]+ 479.33432 225.3
[M-H]- 455.33782 212.2
[M+NH4]+ 474.37892 225.3
[M+K]+ 495.30826 223.6
[M+H-H2O]+ 439.34236 219.2
[M+HCOO]- 501.34330 227.5
[M+CH3COO]- 515.35895 236.3
[M+Na-2H]- 477.31977 207.6
[M]+ 456.34455 221.1
[M]- 456.34565 221.1
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