CID 131802838

Dg(22:0/i-24:0/0:0)

Structural Information

Molecular Formula
C49H96O5
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C49H96O5/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24-27-30-33-36-39-42-48(51)53-45-47(44-50)54-49(52)43-40-37-34-31-28-25-22-19-16-15-17-20-23-26-29-32-35-38-41-46(2)3/h46-47,50H,4-45H2,1-3H3/t47-/m0/s1
InChIKey
ZGFAFBNTOGTMAQ-MFERNQICSA-N
Compound name
[(2S)-1-docosanoyloxy-3-hydroxypropan-2-yl] 22-methyltricosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

764.72577 Da
Monoisotopic Mass

21.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.73305 302.5
[M+Na]+ 787.71499 301.6
[M+NH4]+ 782.75959 303.6
[M+K]+ 803.68893 304.0
[M-H]- 763.71849 284.6
[M+Na-2H]- 785.70044 297.3
[M]+ 764.72522 298.0
[M]- 764.72632 298.0
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.