CID 131777057

Tg(a-25:0/21:0/16:0)[rac]

Structural Information

Molecular Formula
C65H126O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
InChI
InChI=1S/C65H126O6/c1-5-8-10-12-14-16-18-20-21-22-26-30-34-38-42-46-50-54-58-65(68)71-62(59-69-63(66)56-52-48-44-40-36-31-19-17-15-13-11-9-6-2)60-70-64(67)57-53-49-45-41-37-33-29-27-24-23-25-28-32-35-39-43-47-51-55-61(4)7-3/h61-62H,5-60H2,1-4H3/t61?,62-/m1/s1
InChIKey
OENICQMDJDGDDE-TXUWJPHCSA-N
Compound name
[(2R)-2-henicosanoyloxy-3-hexadecanoyloxypropyl] 22-methyltetracosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1002.95544 Da
Monoisotopic Mass

29.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1003.9627 347.3
[M+Na]+ 1025.9447 349.3
[M-H]- 1001.9482 327.5
[M+NH4]+ 1020.9893 355.8
[M+K]+ 1041.9186 363.1
[M+H-H2O]+ 985.95270 347.4
[M+HCOO]- 1047.9536 336.3
[M+CH3COO]- 1061.9693 338.0
[M+Na-2H]- 1023.9301 322.2
[M]+ 1002.9549 350.9
[M]- 1002.9560 350.9
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.