CID 199428

1,1-bis((2,6-xylylcarbamoyl)methyl)pyrrolidinium chloride

Structural Information

Molecular Formula
C24H32N3O2
SMILES
CC1=C(C(=CC=C1)C)NC(=O)C[N+]2(CCCC2)CC(=O)NC3=C(C=CC=C3C)C
InChI
InChI=1S/C24H31N3O2/c1-17-9-7-10-18(2)23(17)25-21(28)15-27(13-5-6-14-27)16-22(29)26-24-19(3)11-8-12-20(24)4/h7-12H,5-6,13-16H2,1-4H3,(H-,25,26,28,29)/p+1
InChIKey
WNQUMAPOMSSDLS-UHFFFAOYSA-O
Compound name
2-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]pyrrolidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.24945 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.25673 197.9
[M+Na]+ 417.23867 201.6
[M-H]- 393.24217 206.0
[M+NH4]+ 412.28327 210.6
[M+K]+ 433.21261 190.8
[M+H-H2O]+ 377.24671 191.3
[M+HCOO]- 439.24765 217.1
[M+CH3COO]- 453.26330 220.6
[M+Na-2H]- 415.22412 198.3
[M]+ 394.24890 195.1
[M]- 394.25000 195.1
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.