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
2
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]+ 433.220746 201.0
[M+Na]+ 455.202688 201.9
[M-H]- 431.206194 206.7
[M+NH4]+ 450.247293 204.9
[M+K]+ 471.176628 195.0
[M+H-H2O]+ 415.210730 193.5
[M+HCOO]- 477.211671 213.5
[M+CH3COO]- 491.227321 223.2
[M+Na-2H]- 453.188136 204.9
[M]+ 432.21292142 197.9
[M]- 432.21401858 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.