CID 33585

1,4-butanediol dipalmitate

Structural Information

Molecular Formula
C36H70O4
SMILES
CCCCCCCCCCCCCCCC(=O)OCCCCOC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C36H70O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-35(37)39-33-29-30-34-40-36(38)32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3
InChIKey
UXPYIAWFQKSHNV-UHFFFAOYSA-N
Compound name
4-hexadecanoyloxybutyl hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

566.5274 Da
Monoisotopic Mass

15.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.53468 255.6
[M+Na]+ 589.51662 261.1
[M-H]- 565.52012 239.6
[M+NH4]+ 584.56122 257.5
[M+K]+ 605.49056 262.2
[M+H-H2O]+ 549.52466 256.2
[M+HCOO]- 611.52560 261.4
[M+CH3COO]- 625.54125 261.2
[M+Na-2H]- 587.50207 239.6
[M]+ 566.52685 256.3
[M]- 566.52795 256.3
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