CID 131805131

Tg(i-13:0/i-13:0/i-13:0)

Structural Information

Molecular Formula
C42H80O6
SMILES
CC(C)CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(C)C
InChI
InChI=1S/C42H80O6/c1-36(2)28-22-16-10-7-13-19-25-31-40(43)46-34-39(48-42(45)33-27-21-15-9-12-18-24-30-38(5)6)35-47-41(44)32-26-20-14-8-11-17-23-29-37(3)4/h36-39H,7-35H2,1-6H3
InChIKey
SRNXXEZQWCSGNN-UHFFFAOYSA-N
Compound name
2,3-bis(11-methyldodecanoyloxy)propyl 11-methyldodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

680.5955 Da
Monoisotopic Mass

16.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.60278 275.9
[M+Na]+ 703.58472 282.6
[M-H]- 679.58822 267.5
[M+NH4]+ 698.62932 287.6
[M+K]+ 719.55866 288.2
[M+H-H2O]+ 663.59276 279.2
[M+HCOO]- 725.59370 268.5
[M+CH3COO]- 739.60935 282.6
[M+Na-2H]- 701.57017 260.6
[M]+ 680.59495 277.7
[M]- 680.59605 277.7
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

No patent data available for this compound.