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
2
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]+ 583.529616 255.3
[M+Na]+ 605.511558 260.8
[M-H]- 581.515064 244.2
[M+NH4]+ 600.556163 260.4
[M+K]+ 621.485498 263.5
[M+H-H2O]+ 565.519600 256.6
[M+HCOO]- 627.520541 252.3
[M+CH3COO]- 641.536191 262.5
[M+Na-2H]- 603.497006 240.2
[M]+ 582.52179142 255.1
[M]- 582.52288858 255.1
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.