CID 121311

Sm 304

Structural Information

Molecular Formula
C44H50N2O4
SMILES
C[N+]1(C2CCC1CC(C2)OC(=O)C3=CC=CC=C3)CC4=CC=C(C=C4)C5=CC=C(C=C5)C[N+]6(C7CCC6CC(C7)OC(=O)C8=CC=CC=C8)C
InChI
InChI=1S/C44H50N2O4/c1-45(37-21-22-38(45)26-41(25-37)49-43(47)35-9-5-3-6-10-35)29-31-13-17-33(18-14-31)34-19-15-32(16-20-34)30-46(2)39-23-24-40(46)28-42(27-39)50-44(48)36-11-7-4-8-12-36/h3-20,37-42H,21-30H2,1-2H3/q+2
InChIKey
GPRVKPONNGMUKB-UHFFFAOYSA-N
Compound name
[8-[[4-[4-[(3-benzoyloxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)methyl]phenyl]phenyl]methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

670.3771 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.38438 272.1
[M+Na]+ 693.36632 268.7
[M-H]- 669.36982 282.9
[M+NH4]+ 688.41092 275.4
[M+K]+ 709.34026 250.6
[M+H-H2O]+ 653.37436 259.3
[M+HCOO]- 715.37530 273.5
[M+CH3COO]- 729.39095 256.9
[M+Na-2H]- 691.35177 265.3
[M]+ 670.37655 263.7
[M]- 670.37765 263.7
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.