CID 111927

68958-54-3

Structural Information

Molecular Formula
C39H76O4
SMILES
CC(C)CCCCCCCCCCCCCCC(=O)OCC(C)OC(=O)CCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C39H76O4/c1-35(2)30-26-22-18-14-10-6-8-12-16-20-24-28-32-38(40)42-34-37(5)43-39(41)33-29-25-21-17-13-9-7-11-15-19-23-27-31-36(3)4/h35-37H,6-34H2,1-5H3
InChIKey
OATHWIHWTWDNLJ-UHFFFAOYSA-N
Compound name
2-(16-methylheptadecanoyloxy)propyl 16-methylheptadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1479
Patents

608.57434 Da
Monoisotopic Mass

16.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.58162 263.8
[M+Na]+ 631.56356 270.4
[M-H]- 607.56706 251.4
[M+NH4]+ 626.60816 270.5
[M+K]+ 647.53750 274.3
[M+H-H2O]+ 591.57160 265.9
[M+HCOO]- 653.57254 261.4
[M+CH3COO]- 667.58819 271.4
[M+Na-2H]- 629.54901 248.7
[M]+ 608.57379 264.8
[M]- 608.57489 264.8
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