CID 71300900

Sm 306

Structural Information

Molecular Formula
C46H54N2O4
SMILES
C[N+]1([C@@H]2CC[C@@H]1C([C@@H](C2)OC(=O)CC3=CC=CC=C3)C4=CC=C(C=C4)C5=CC=C(C=C5)C6[C@@H]7CC[C@@H]([N+]7(C)C)C[C@@H]6OC(=O)CC8=CC=CC=C8)C
InChI
InChI=1S/C46H54N2O4/c1-47(2)37-23-25-39(47)45(41(29-37)51-43(49)27-31-11-7-5-8-12-31)35-19-15-33(16-20-35)34-17-21-36(22-18-34)46-40-26-24-38(48(40,3)4)30-42(46)52-44(50)28-32-13-9-6-10-14-32/h5-22,37-42,45-46H,23-30H2,1-4H3/q+2/t37-,38-,39-,40+,41-,42+,45?,46?/m1/s1
InChIKey
KKUDRSLFRYVMEH-ZXVUAWRISA-N
Compound name
[(1R,3R,5R)-2-[4-[4-[(1S,3S,5R)-8,8-dimethyl-3-(2-phenylacetyl)oxy-8-azoniabicyclo[3.2.1]octan-2-yl]phenyl]phenyl]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

698.4084 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.41568 280.6
[M+Na]+ 721.39762 277.8
[M-H]- 697.40112 291.6
[M+NH4]+ 716.44222 283.3
[M+K]+ 737.37156 259.6
[M+H-H2O]+ 681.40566 268.0
[M+HCOO]- 743.40660 281.2
[M+CH3COO]- 757.42225 264.3
[M+Na-2H]- 719.38307 271.9
[M]+ 698.40785 273.5
[M]- 698.40895 273.5
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.