CID 201400

Belladonnine bis(ethobromide)

Structural Information

Molecular Formula
C38H52N2O4
SMILES
CC[N+]1(C2CCC1CC(C2)OC(=O)C3CCC(C4=CC=CC=C34)(C5=CC=CC=C5)C(=O)OC6CC7CCC(C6)[N+]7(C)CC)C
InChI
InChI=1S/C38H52N2O4/c1-5-39(3)27-16-17-28(39)23-31(22-27)43-36(41)34-20-21-38(26-12-8-7-9-13-26,35-15-11-10-14-33(34)35)37(42)44-32-24-29-18-19-30(25-32)40(29,4)6-2/h7-15,27-32,34H,5-6,16-25H2,1-4H3/q+2
InChIKey
LIIILPIXOYWUHW-UHFFFAOYSA-N
Compound name
bis(8-ethyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

600.3927 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.39998 254.0
[M+Na]+ 623.38192 252.3
[M-H]- 599.38542 259.8
[M+NH4]+ 618.42652 264.4
[M+K]+ 639.35586 234.6
[M+H-H2O]+ 583.38996 244.3
[M+HCOO]- 645.39090 252.4
[M+CH3COO]- 659.40655 246.7
[M+Na-2H]- 621.36737 248.8
[M]+ 600.39215 245.7
[M]- 600.39325 245.7
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.