CID 22496690

Octyldodecyl octyldodecanoate

Structural Information

Molecular Formula
C40H80O2
SMILES
CCCCCCCCCCCC(CCCCCCCC)OC(=O)C(CCCCCCCC)CCCCCCCCCC
InChI
InChI=1S/C40H80O2/c1-5-9-13-17-21-23-25-29-33-37-39(36-32-28-20-16-12-8-4)42-40(41)38(34-30-26-19-15-11-7-3)35-31-27-24-22-18-14-10-6-2/h38-39H,5-37H2,1-4H3
InChIKey
UDSXYDSZUKTTFD-UHFFFAOYSA-N
Compound name
icosan-9-yl 2-octyldodecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

75
Patents

592.61584 Da
Monoisotopic Mass

19.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.623116 266.6
[M+Na]+ 615.605058 272.3
[M-H]- 591.608564 248.5
[M+NH4]+ 610.649663 268.1
[M+K]+ 631.578998 276.2
[M+H-H2O]+ 575.613100 266.8
[M+HCOO]- 637.614041 267.5
[M+CH3COO]- 651.629691 271.0
[M+Na-2H]- 613.590506 249.8
[M]+ 592.61529142 267.2
[M]- 592.61638858 267.2
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