PubChemLite - Apc148 (C26H33N5O6)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

Apc148

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe