CID 131771124

Tg(i-19:0/i-21:0/i-24:0)

Structural Information

Molecular Formula
C67H130O6
SMILES
CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C67H130O6/c1-61(2)53-47-41-35-29-23-17-12-9-7-8-10-14-20-26-32-38-44-50-56-65(68)71-59-64(60-72-66(69)57-51-45-39-33-27-22-16-19-25-31-37-43-49-55-63(5)6)73-67(70)58-52-46-40-34-28-21-15-11-13-18-24-30-36-42-48-54-62(3)4/h61-64H,7-60H2,1-6H3/t64-/m1/s1
InChIKey
BXIUMNJBDAAPIN-YBWOAVOSSA-N
Compound name
[(2R)-2-(19-methylicosanoyloxy)-3-(17-methyloctadecanoyloxy)propyl] 22-methyltricosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1030.9867 Da
Monoisotopic Mass

29.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1031.9940 350.6
[M+Na]+ 1053.9759 353.5
[M-H]- 1029.9794 333.3
[M+NH4]+ 1049.0205 362.5
[M+K]+ 1069.9499 369.0
[M+H-H2O]+ 1013.9840 351.8
[M+HCOO]- 1075.9849 334.3
[M+CH3COO]- 1090.0006 343.1
[M+Na-2H]- 1051.9614 326.5
[M]+ 1030.9862 355.4
[M]- 1030.9872 355.4
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.