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 284.0
[M+Na]+ 781.41872 276.2
[M-H]- 757.42222 291.6
[M+NH4]+ 776.46332 282.1
[M+K]+ 797.39266 260.3
[M+H-H2O]+ 741.42676 273.2
[M+HCOO]- 803.42770 279.6
[M+CH3COO]- 817.44335 268.1
[M+Na-2H]- 779.40417 275.7
[M]+ 758.42895 275.4
[M]- 758.43005 275.4
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.