CID 488252

[acetoxy-benzoyloxy-tetramethyl-(pyridine-3-carbonyloxy)[?]yl] pyridine-3-carboxylate

Structural Information

Molecular Formula
C36H38N2O9
SMILES
C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13[C@@H]([C@@H](CC2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C5=CN=CC=C5)C)OC(=O)C)OC(=O)C6=CN=CC=C6
InChI
InChI=1S/C36H38N2O9/c1-21-17-27(44-32(41)24-13-9-15-37-19-24)30(43-22(2)39)35(5)28(45-31(40)23-11-7-6-8-12-23)18-26-29(36(21,35)47-34(26,3)4)46-33(42)25-14-10-16-38-20-25/h6-16,19-21,26-30H,17-18H2,1-5H3/t21-,26-,27+,28?,29-,30+,35-,36-/m1/s1
InChIKey
FVMMOSQBOWPRQW-XKQFUAPPSA-N
Compound name
[(1S,2R,4S,5R,6R,9R,12R)-5-acetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-12-(pyridine-3-carbonyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

642.25775 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.26503 246.7
[M+Na]+ 665.24697 248.5
[M-H]- 641.25047 256.3
[M+NH4]+ 660.29157 251.1
[M+K]+ 681.22091 249.6
[M+H-H2O]+ 625.25501 233.9
[M+HCOO]- 687.25595 251.4
[M+CH3COO]- 701.27160 265.9
[M+Na-2H]- 663.23242 243.5
[M]+ 642.25720 251.4
[M]- 642.25830 251.4
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.