CID 131802849

Dg(i-24:0/i-14:0/0:0)

Structural Information

Molecular Formula
C41H80O5
SMILES
CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC(C)C
InChI
InChI=1S/C41H80O5/c1-37(2)31-27-23-19-15-13-11-9-7-5-6-8-10-12-14-16-21-25-29-33-40(43)45-36-39(35-42)46-41(44)34-30-26-22-18-17-20-24-28-32-38(3)4/h37-39,42H,5-36H2,1-4H3/t39-/m0/s1
InChIKey
KBHXHFAJKXLYEO-KDXMTYKHSA-N
Compound name
[(2S)-3-hydroxy-2-(12-methyltridecanoyloxy)propyl] 22-methyltricosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

652.6006 Da
Monoisotopic Mass

16.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.607876 272.1
[M+Na]+ 675.589818 276.8
[M-H]- 651.593324 259.1
[M+NH4]+ 670.634423 277.2
[M+K]+ 691.563758 281.5
[M+H-H2O]+ 635.597860 272.8
[M+HCOO]- 697.598801 267.2
[M+CH3COO]- 711.614451 276.0
[M+Na-2H]- 673.575266 254.9
[M]+ 652.60005142 271.9
[M]- 652.60114858 271.9
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.