CID 3116

Distigmine

Structural Information

Molecular Formula
C22H32N4O4
SMILES
C[N+]1=CC=CC(=C1)OC(=O)N(C)CCCCCCN(C)C(=O)OC2=C[N+](=CC=C2)C
InChI
InChI=1S/C22H32N4O4/c1-23-13-9-11-19(17-23)29-21(27)25(3)15-7-5-6-8-16-26(4)22(28)30-20-12-10-14-24(2)18-20/h9-14,17-18H,5-8,15-16H2,1-4H3/q+2
InChIKey
AHZBEVXBKNYXPU-UHFFFAOYSA-N
Compound name
(1-methylpyridin-1-ium-3-yl) N-methyl-N-[6-[methyl-(1-methylpyridin-1-ium-3-yl)oxycarbonylamino]hexyl]carbamate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

63
References

2744
Patents

416.24237 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.24965 198.5
[M+Na]+ 439.23159 212.2
[M+NH4]+ 434.27619 204.6
[M+K]+ 455.20553 208.2
[M-H]- 415.23509 204.3
[M+Na-2H]- 437.21704 206.0
[M]+ 416.24182 202.5
[M]- 416.24292 202.5
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