CID 131774138

Tg(21:0/i-24:0/22:0)

Structural Information

Molecular Formula
C70H136O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C70H136O6/c1-5-7-9-11-13-15-17-19-21-23-25-30-34-38-42-46-50-54-58-62-69(72)75-65-67(64-74-68(71)61-57-53-49-45-41-37-33-29-24-22-20-18-16-14-12-10-8-6-2)76-70(73)63-59-55-51-47-43-39-35-31-27-26-28-32-36-40-44-48-52-56-60-66(3)4/h66-67H,5-65H2,1-4H3/t67-/m1/s1
InChIKey
NDBHKTZUJZRNLL-XQIOEBDSSA-N
Compound name
[(2R)-1-docosanoyloxy-3-henicosanoyloxypropan-2-yl] 22-methyltricosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1073.0337 Da
Monoisotopic Mass

31.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1074.0410 360.7
[M+Na]+ 1096.0229 362.1
[M-H]- 1072.0264 339.2
[M+NH4]+ 1091.0675 369.4
[M+K]+ 1111.9969 377.8
[M+H-H2O]+ 1056.0310 360.5
[M+HCOO]- 1118.0319 348.2
[M+CH3COO]- 1132.0476 349.0
[M+Na-2H]- 1094.0084 334.2
[M]+ 1073.0332 365.3
[M]- 1073.0342 365.3
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.