CID 79073

Schembl13370173

Structural Information

Molecular Formula
C63H122O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C63H122O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-57-63(66)69-60(58-67-61(64)55-52-49-46-43-40-37-34-30-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h60H,4-59H2,1-3H3/t60-/m1/s1
InChIKey
ZQZYKZCGDCQGII-AKAJXFOGSA-N
Compound name
[(2R)-1-icosanoyloxy-3-nonadecanoyloxypropan-2-yl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1
Patents

974.92413 Da
Monoisotopic Mass

28.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 975.93141 342.5
[M+Na]+ 997.91335 344.3
[M-H]- 973.91685 321.8
[M+NH4]+ 992.95795 349.4
[M+K]+ 1013.8873 356.8
[M+H-H2O]+ 957.92139 342.2
[M+HCOO]- 1019.9223 334.6
[M+CH3COO]- 1033.9380 333.0
[M+Na-2H]- 995.89880 317.4
[M]+ 974.92358 345.5
[M]- 974.92468 345.5
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

patents stripe