CID 138397003

Dtxsid40911388

Structural Information

Molecular Formula
C41H80O4
SMILES
CC(C)CCCC(C)CCCCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCCCCC(C)CCCC(C)C
InChI
InChI=1S/C41H80O4/c1-35(2)25-23-29-37(5)27-19-15-11-9-13-17-21-31-39(42)44-33-41(7,8)34-45-40(43)32-22-18-14-10-12-16-20-28-38(6)30-24-26-36(3)4/h35-38H,9-34H2,1-8H3
InChIKey
IPEFYHDRBHOTTP-UHFFFAOYSA-N
Compound name
[3-(11,15-dimethylhexadecanoyloxy)-2,2-dimethylpropyl] 11,15-dimethylhexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

636.60565 Da
Monoisotopic Mass

16.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.61293 264.8
[M+Na]+ 659.59487 271.3
[M-H]- 635.59837 255.8
[M+NH4]+ 654.63947 274.6
[M+K]+ 675.56881 278.0
[M+H-H2O]+ 619.60291 265.6
[M+HCOO]- 681.60385 260.3
[M+CH3COO]- 695.61950 277.9
[M+Na-2H]- 657.58032 250.2
[M]+ 636.60510 267.7
[M]- 636.60620 267.7
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.