CID 117642

Pentaerythrityl tetraheptanoate

Structural Information

Molecular Formula
C33H60O8
SMILES
CCCCCCC(=O)OCC(COC(=O)CCCCCC)(COC(=O)CCCCCC)COC(=O)CCCCCC
InChI
InChI=1S/C33H60O8/c1-5-9-13-17-21-29(34)38-25-33(26-39-30(35)22-18-14-10-6-2,27-40-31(36)23-19-15-11-7-3)28-41-32(37)24-20-16-12-8-4/h5-28H2,1-4H3
InChIKey
NCGQPNAQUYGWMI-UHFFFAOYSA-N
Compound name
[3-heptanoyloxy-2,2-bis(heptanoyloxymethyl)propyl] heptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

434
Patents

584.42883 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.43611 247.1
[M+Na]+ 607.41805 253.1
[M-H]- 583.42155 242.2
[M+NH4]+ 602.46265 257.6
[M+K]+ 623.39199 254.1
[M+H-H2O]+ 567.42609 248.3
[M+HCOO]- 629.42703 252.1
[M+CH3COO]- 643.44268 258.9
[M+Na-2H]- 605.40350 233.8
[M]+ 584.42828 250.3
[M]- 584.42938 250.3
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