CID 131777739

Tg(22:0/i-24:0/i-16:0)

Structural Information

Molecular Formula
C65H126O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C65H126O6/c1-6-7-8-9-10-11-12-13-14-15-16-20-23-26-29-35-40-45-50-55-63(66)69-58-62(59-70-64(67)56-51-46-41-36-32-31-34-39-44-49-54-61(4)5)71-65(68)57-52-47-42-37-30-27-24-21-18-17-19-22-25-28-33-38-43-48-53-60(2)3/h60-62H,6-59H2,1-5H3/t62-/m0/s1
InChIKey
USSJPJRBZYFCNZ-PNVGIOEQSA-N
Compound name
[(2S)-1-docosanoyloxy-3-(14-methylpentadecanoyloxy)propan-2-yl] 22-methyltricosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1002.95544 Da
Monoisotopic Mass

28.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1003.9627 346.3
[M+Na]+ 1025.9447 348.9
[M-H]- 1001.9482 328.1
[M+NH4]+ 1020.9893 356.5
[M+K]+ 1041.9186 363.1
[M+H-H2O]+ 985.95270 347.0
[M+HCOO]- 1047.9536 333.0
[M+CH3COO]- 1061.9693 338.3
[M+Na-2H]- 1023.9301 322.0
[M]+ 1002.9549 350.3
[M]- 1002.9560 350.3
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.