CID 110956

Pentaerythritol tetra(2-ethylhexanoate)

Structural Information

Molecular Formula
C37H68O8
SMILES
CCCCC(CC)C(=O)OCC(COC(=O)C(CC)CCCC)(COC(=O)C(CC)CCCC)COC(=O)C(CC)CCCC
InChI
InChI=1S/C37H68O8/c1-9-17-21-29(13-5)33(38)42-25-37(26-43-34(39)30(14-6)22-18-10-2,27-44-35(40)31(15-7)23-19-11-3)28-45-36(41)32(16-8)24-20-12-4/h29-32H,9-28H2,1-8H3
InChIKey
DRRMRHKHTQRWMB-UHFFFAOYSA-N
Compound name
[3-(2-ethylhexanoyloxy)-2,2-bis(2-ethylhexanoyloxymethyl)propyl] 2-ethylhexanoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

20292
Patents

640.4914 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.498676 258.9
[M+Na]+ 663.480618 266.1
[M-H]- 639.484124 258.4
[M+NH4]+ 658.525223 275.5
[M+K]+ 679.454558 271.0
[M+H-H2O]+ 623.488660 261.9
[M+HCOO]- 685.489601 252.7
[M+CH3COO]- 699.505251 272.5
[M+Na-2H]- 661.466066 246.6
[M]+ 640.49085142 263.2
[M]- 640.49194858 263.2
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