CID 201398

1-o-(8-methyl-8-azabicyclo(3.2.1)octan-3-yl) 4-o-phenyl 4-(8-methyl-8-azabicyclo(3.2.1)octan-3-yl)-2,3-dihydro-1h-naphthalene-1,4-dicarboxylate;sulfuric acid;hydrate

Structural Information

Molecular Formula
C34H42N2O4
SMILES
CN1C2CCC1CC(C2)C3(CCC(C4=CC=CC=C43)C(=O)OC5CC6CCC(C5)N6C)C(=O)OC7=CC=CC=C7
InChI
InChI=1S/C34H42N2O4/c1-35-23-12-13-24(35)19-22(18-23)34(33(38)40-27-8-4-3-5-9-27)17-16-30(29-10-6-7-11-31(29)34)32(37)39-28-20-25-14-15-26(21-28)36(25)2/h3-11,22-26,28,30H,12-21H2,1-2H3
InChIKey
AVAUQNOLDJXDPM-UHFFFAOYSA-N
Compound name
1-O-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-O-phenyl 4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

542.31445 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.32173 231.9
[M+Na]+ 565.30367 231.0
[M-H]- 541.30717 238.2
[M+NH4]+ 560.34827 241.6
[M+K]+ 581.27761 224.7
[M+H-H2O]+ 525.31171 219.6
[M+HCOO]- 587.31265 233.2
[M+CH3COO]- 601.32830 234.5
[M+Na-2H]- 563.28912 222.5
[M]+ 542.31390 225.3
[M]- 542.31500 225.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.