CID 131802703

Dg(a-21:0/i-12:0/0:0)

Structural Information

Molecular Formula
C36H70O5
SMILES
CCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC(C)C
InChI
InChI=1S/C36H70O5/c1-5-33(4)27-23-19-14-12-10-8-6-7-9-11-13-15-20-24-28-35(38)40-31-34(30-37)41-36(39)29-25-21-17-16-18-22-26-32(2)3/h32-34,37H,5-31H2,1-4H3/t33?,34-/m0/s1
InChIKey
HBIQFFVEPGOYTN-DNKZHYAASA-N
Compound name
[(2S)-3-hydroxy-2-(10-methylundecanoyloxy)propyl] 18-methylicosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

582.52234 Da
Monoisotopic Mass

14.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.52962 260.7
[M+Na]+ 605.51156 261.1
[M+NH4]+ 600.55616 263.1
[M+K]+ 621.48550 260.9
[M-H]- 581.51506 248.3
[M+Na-2H]- 603.49701 260.0
[M]+ 582.52179 257.6
[M]- 582.52289 257.6
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.