CID 131800702

Dg(a-25:0/0:0/a-21:0)

Structural Information

Molecular Formula
C49H96O5
SMILES
CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)O
InChI
InChI=1S/C49H96O5/c1-5-45(3)39-35-31-27-23-19-15-11-9-7-8-10-12-17-21-25-29-33-37-41-48(51)53-43-47(50)44-54-49(52)42-38-34-30-26-22-18-14-13-16-20-24-28-32-36-40-46(4)6-2/h45-47,50H,5-44H2,1-4H3/t45?,46?,47-/m1/s1
InChIKey
BMJRMGQFMUHQSN-UYKUTXPZSA-N
Compound name
[(2R)-2-hydroxy-3-(18-methylicosanoyloxy)propyl] 22-methyltetracosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

764.72577 Da
Monoisotopic Mass

21.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.73305 303.3
[M+Na]+ 787.71499 302.4
[M+NH4]+ 782.75959 305.3
[M+K]+ 803.68893 304.8
[M-H]- 763.71849 286.6
[M+Na-2H]- 785.70044 298.4
[M]+ 764.72522 299.2
[M]- 764.72632 299.2
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.