CID 154699868

Ns00117594

Structural Information

Molecular Formula
C22H30N3O6
SMILES
C[N+](C)(CCN(CC1=CC=CC=C1)C2=CC=CC=N2)C3C(C(C(C(O3)C(=O)O)O)O)O
InChI
InChI=1S/C22H29N3O6/c1-25(2,21-19(28)17(26)18(27)20(31-21)22(29)30)13-12-24(16-10-6-7-11-23-16)14-15-8-4-3-5-9-15/h3-11,17-21,26-28H,12-14H2,1-2H3/p+1
InChIKey
PAYFYCLCAWTSBX-UHFFFAOYSA-O
Compound name
2-[benzyl(pyridin-2-yl)amino]ethyl-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.21347 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.22075 201.0
[M+Na]+ 455.20269 201.9
[M-H]- 431.20619 206.7
[M+NH4]+ 450.24729 204.9
[M+K]+ 471.17663 195.0
[M+H-H2O]+ 415.21073 193.5
[M+HCOO]- 477.21167 213.5
[M+CH3COO]- 491.22732 223.2
[M+Na-2H]- 453.18814 204.8
[M]+ 432.21292 197.9
[M]- 432.21402 197.9
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

No patent data available for this compound.