CID 106832

Neopentylglycol di-2-hexyldecanoate

Structural Information

Molecular Formula
C37H72O4
SMILES
CCCCCCCCC(CCCCCC)C(=O)OCC(C)(C)COC(=O)C(CCCCCC)CCCCCCCC
InChI
InChI=1S/C37H72O4/c1-7-11-15-19-21-25-29-33(27-23-17-13-9-3)35(38)40-31-37(5,6)32-41-36(39)34(28-24-18-14-10-4)30-26-22-20-16-12-8-2/h33-34H,7-32H2,1-6H3
InChIKey
GZDPBJOBIHEIJR-UHFFFAOYSA-N
Compound name
[3-(2-hexyldecanoyloxy)-2,2-dimethylpropyl] 2-hexyldecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

580.5431 Da
Monoisotopic Mass

15.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.55038 253.2
[M+Na]+ 603.53232 259.4
[M-H]- 579.53582 242.6
[M+NH4]+ 598.57692 259.8
[M+K]+ 619.50626 263.4
[M+H-H2O]+ 563.54036 253.2
[M+HCOO]- 625.54130 254.9
[M+CH3COO]- 639.55695 265.8
[M+Na-2H]- 601.51777 238.8
[M]+ 580.54255 255.7
[M]- 580.54365 255.7
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.