CID 131802387

Dg(a-15:0/a-21:0/0:0)

Structural Information

Molecular Formula
C39H76O5
SMILES
CCC(C)CCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC(C)CC
InChI
InChI=1S/C39H76O5/c1-5-35(3)29-25-21-17-13-11-9-7-8-10-12-14-20-24-28-32-39(42)44-37(33-40)34-43-38(41)31-27-23-19-16-15-18-22-26-30-36(4)6-2/h35-37,40H,5-34H2,1-4H3/t35?,36?,37-/m0/s1
InChIKey
QTLMOPOVPYYJBH-FTKNPOSFSA-N
Compound name
[(2S)-1-hydroxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 18-methylicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

624.5693 Da
Monoisotopic Mass

15.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.57658 270.8
[M+Na]+ 647.55852 270.9
[M+NH4]+ 642.60312 273.1
[M+K]+ 663.53246 271.3
[M-H]- 623.56202 257.4
[M+Na-2H]- 645.54397 269.1
[M]+ 624.56875 267.5
[M]- 624.56985 267.5
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.