CID 131774717

Tg(a-21:0/i-19:0/i-22:0)[rac]

Structural Information

Molecular Formula
C65H126O6
SMILES
CCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C65H126O6/c1-7-61(6)53-47-41-35-29-23-17-12-13-19-25-31-37-43-49-55-64(67)70-58-62(71-65(68)56-50-44-38-32-26-20-14-16-22-28-34-40-46-52-60(4)5)57-69-63(66)54-48-42-36-30-24-18-11-9-8-10-15-21-27-33-39-45-51-59(2)3/h59-62H,7-58H2,1-6H3/t61?,62-/m1/s1
InChIKey
YFTNVWDWSKNGED-TXUWJPHCSA-N
Compound name
[(2R)-3-(18-methylicosanoyloxy)-2-(17-methyloctadecanoyloxy)propyl] 20-methylhenicosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1002.95544 Da
Monoisotopic Mass

28.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1003.9627 345.2
[M+Na]+ 1025.9447 348.3
[M-H]- 1001.9482 328.5
[M+NH4]+ 1020.9893 357.0
[M+K]+ 1041.9186 363.1
[M+H-H2O]+ 985.95270 346.5
[M+HCOO]- 1047.9536 329.5
[M+CH3COO]- 1061.9693 338.7
[M+Na-2H]- 1023.9301 321.6
[M]+ 1002.9549 349.6
[M]- 1002.9560 349.6
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.