CID 131775783

Tg(i-22:0/8:0/8:0)

Structural Information

Molecular Formula
C41H78O6
SMILES
CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCC
InChI
InChI=1S/C41H78O6/c1-5-7-9-23-28-32-39(42)45-35-38(47-41(44)34-30-24-10-8-6-2)36-46-40(43)33-29-26-22-20-18-16-14-12-11-13-15-17-19-21-25-27-31-37(3)4/h37-38H,5-36H2,1-4H3/t38-/m1/s1
InChIKey
MVIDCJCVIGTAKE-KXQOOQHDSA-N
Compound name
[(2R)-2,3-di(octanoyloxy)propyl] 20-methylhenicosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

666.57983 Da
Monoisotopic Mass

16.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.58711 274.2
[M+Na]+ 689.56905 280.0
[M-H]- 665.57255 263.1
[M+NH4]+ 684.61365 282.7
[M+K]+ 705.54299 284.1
[M+H-H2O]+ 649.57709 276.4
[M+HCOO]- 711.57803 271.9
[M+CH3COO]- 725.59368 278.7
[M+Na-2H]- 687.55450 257.8
[M]+ 666.57928 275.4
[M]- 666.58038 275.4
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.