CID 131802306

Dg(i-14:0/a-21:0/0:0)

Structural Information

Molecular Formula
C38H74O5
SMILES
CCC(C)CCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC(C)C
InChI
InChI=1S/C38H74O5/c1-5-35(4)29-25-21-17-12-10-8-6-7-9-11-13-19-23-27-31-38(41)43-36(32-39)33-42-37(40)30-26-22-18-15-14-16-20-24-28-34(2)3/h34-36,39H,5-33H2,1-4H3/t35?,36-/m0/s1
InChIKey
MYFLFZNHWBGHGR-UHBYFKDRSA-N
Compound name
[(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] 18-methylicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

610.55365 Da
Monoisotopic Mass

15.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.56093 267.5
[M+Na]+ 633.54287 267.6
[M+NH4]+ 628.58747 269.8
[M+K]+ 649.51681 267.8
[M-H]- 609.54637 254.4
[M+Na-2H]- 631.52832 266.1
[M]+ 610.55310 264.2
[M]- 610.55420 264.2
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

No patent data available for this compound.