CID 72115

Dibrospidium chloride

Structural Information

Molecular Formula
C18H32Br2N4O2
SMILES
C1C[N+]2(CCN1C(=O)CCBr)CC[N+]3(CCN(CC3)C(=O)CCBr)CC2
InChI
InChI=1S/C18H32Br2N4O2/c19-3-1-17(25)21-5-9-23(10-6-21)13-15-24(16-14-23)11-7-22(8-12-24)18(26)2-4-20/h1-16H2/q+2
InChIKey
JXEICPOBKSQAIU-UHFFFAOYSA-N
Compound name
3-bromo-1-[12-(3-bromopropanoyl)-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

12
References

6384
Patents

494.0892 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.096476 190.6
[M+Na]+ 517.078418 194.2
[M-H]- 493.081924 194.4
[M+NH4]+ 512.123023 201.9
[M+K]+ 533.052358 172.2
[M+H-H2O]+ 477.086460 201.1
[M+HCOO]- 539.087401 191.9
[M+CH3COO]- 553.103051 217.2
[M+Na-2H]- 515.063866 195.6
[M]+ 494.08865142 215.7
[M]- 494.08974858 215.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe