CID 131802871

Dg(a-25:0/8:0/0:0)

Structural Information

Molecular Formula
C36H70O5
SMILES
CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
InChI
InChI=1S/C36H70O5/c1-4-6-7-22-27-30-36(39)41-34(31-37)32-40-35(38)29-26-24-21-19-17-15-13-11-9-8-10-12-14-16-18-20-23-25-28-33(3)5-2/h33-34,37H,4-32H2,1-3H3/t33?,34-/m0/s1
InChIKey
CDNHOINHWXQUMA-DNKZHYAASA-N
Compound name
[(2S)-3-hydroxy-2-octanoyloxypropyl] 22-methyltetracosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

582.52234 Da
Monoisotopic Mass

14.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.52962 256.0
[M+Na]+ 605.51156 261.0
[M-H]- 581.51506 243.4
[M+NH4]+ 600.55616 259.6
[M+K]+ 621.48550 263.1
[M+H-H2O]+ 565.51960 256.7
[M+HCOO]- 627.52054 255.4
[M+CH3COO]- 641.53619 261.8
[M+Na-2H]- 603.49701 240.2
[M]+ 582.52179 255.7
[M]- 582.52289 255.7
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.