CID 134274808

Apc148

Structural Information

Molecular Formula
C26H33N5O6
SMILES
CN(C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)C(=O)C1=CN=C(C=C1)CN(CC2=CC=CC=N2)CC3=CC=CC=N3
InChI
InChI=1S/C26H33N5O6/c1-30(16-22(33)24(35)25(36)23(34)17-32)26(37)18-8-9-21(29-12-18)15-31(13-19-6-2-4-10-27-19)14-20-7-3-5-11-28-20/h2-12,22-25,32-36H,13-17H2,1H3/t22-,23+,24+,25+/m0/s1
InChIKey
YDMPBIVRJWWDAB-ZYQDXHPFSA-N
Compound name
6-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

8
Patents

511.24307 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.25035 214.9
[M+Na]+ 534.23229 212.0
[M-H]- 510.23579 215.6
[M+NH4]+ 529.27689 212.4
[M+K]+ 550.20623 210.8
[M+H-H2O]+ 494.24033 203.0
[M+HCOO]- 556.24127 224.7
[M+CH3COO]- 570.25692 243.8
[M+Na-2H]- 532.21774 213.0
[M]+ 511.24252 214.0
[M]- 511.24362 214.0
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.