CID 434060

Chembl123423

Structural Information

Molecular Formula
C17H23N5O3
SMILES
CCOC(=O)NC1=NC(=C(C(=C1)N(C)CC(C2=CC=CC=C2)O)N)N
InChI
InChI=1S/C17H23N5O3/c1-3-25-17(24)21-14-9-12(15(18)16(19)20-14)22(2)10-13(23)11-7-5-4-6-8-11/h4-9,13,23H,3,10,18H2,1-2H3,(H3,19,20,21,24)
InChIKey
OYAJYCKNDSXCDX-UHFFFAOYSA-N
Compound name
ethyl N-[5,6-diamino-4-[(2-hydroxy-2-phenylethyl)-methylamino]pyridin-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

345.18008 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.18736 182.3
[M+Na]+ 368.16930 186.1
[M-H]- 344.17280 187.0
[M+NH4]+ 363.21390 192.3
[M+K]+ 384.14324 184.1
[M+H-H2O]+ 328.17734 172.4
[M+HCOO]- 390.17828 205.0
[M+CH3COO]- 404.19393 223.9
[M+Na-2H]- 366.15475 183.1
[M]+ 345.17953 180.9
[M]- 345.18063 180.9
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

patents stripe