CID 131776991

Tg(a-25:0/i-24:0/i-22:0)[rac]

Structural Information

Molecular Formula
C74H144O6
SMILES
CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C74H144O6/c1-7-70(6)62-56-50-44-38-32-26-20-13-9-11-14-21-27-33-39-45-51-57-63-72(75)78-66-71(67-79-73(76)64-58-52-46-40-34-28-22-17-16-19-25-31-37-43-49-55-61-69(4)5)80-74(77)65-59-53-47-41-35-29-23-15-10-8-12-18-24-30-36-42-48-54-60-68(2)3/h68-71H,7-67H2,1-6H3/t70?,71-/m0/s1
InChIKey
UBKVTQYZAZXYBN-GGPJMOMPSA-N
Compound name
[(2S)-3-(20-methylhenicosanoyloxy)-2-(22-methyltricosanoyloxy)propyl] 22-methyltetracosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1129.0963 Da
Monoisotopic Mass

33.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1130.1036 368.8
[M+Na]+ 1152.0855 370.7
[M-H]- 1128.0890 349.1
[M+NH4]+ 1147.1301 380.9
[M+K]+ 1168.0595 389.0
[M+H-H2O]+ 1112.0936 369.6
[M+HCOO]- 1174.0945 350.3
[M+CH3COO]- 1188.1102 358.1
[M+Na-2H]- 1150.0710 342.7
[M]+ 1129.0958 375.2
[M]- 1129.0968 375.2
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.