CID 155926067

Sm 151a

Structural Information

Molecular Formula
C48H58N2O6
SMILES
C[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)CC4=CC=C(C=C4)C5=CC=C(C=C5)C[N+]6(C7CCC6CC(C7)OC(=O)C(CO)C8=CC=CC=C8)C
InChI
InChI=1S/C48H58N2O6/c1-49(39-21-22-40(49)26-43(25-39)55-47(53)45(31-51)37-9-5-3-6-10-37)29-33-13-17-35(18-14-33)36-19-15-34(16-20-36)30-50(2)41-23-24-42(50)28-44(27-41)56-48(54)46(32-52)38-11-7-4-8-12-38/h3-20,39-46,51-52H,21-32H2,1-2H3/q+2
InChIKey
IGHWCBLAOJTNAI-UHFFFAOYSA-N
Compound name
[8-[[4-[4-[[3-(3-hydroxy-2-phenylpropanoyl)oxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]phenyl]phenyl]methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

758.4295 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 759.43678 278.9
[M+Na]+ 781.41872 291.0
[M+NH4]+ 776.46332 287.8
[M+K]+ 797.39266 283.6
[M-H]- 757.42222 288.7
[M+Na-2H]- 779.40417 284.7
[M]+ 758.42895 284.1
[M]- 758.43005 284.1
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.