CID 5277359

Carbamic acid, [5,6-diamino-4-[[(1s,2r)-2-hydroxy-1-methyl-2-phenylethyl]amino]-2-pyridinyl]-, ethyl ester

Structural Information

Molecular Formula
C17H23N5O3
SMILES
CCOC(=O)NC1=NC(=C(C(=C1)N[C@@H](C)[C@@H](C2=CC=CC=C2)O)N)N
InChI
InChI=1S/C17H23N5O3/c1-3-25-17(24)22-13-9-12(14(18)16(19)21-13)20-10(2)15(23)11-7-5-4-6-8-11/h4-10,15,23H,3,18H2,1-2H3,(H4,19,20,21,22,24)/t10-,15-/m0/s1
InChIKey
CXWKZNZBOCOAPU-BONVTDFDSA-N
Compound name
ethyl N-[5,6-diamino-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]pyridin-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

345.18008 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.18736 182.0
[M+Na]+ 368.16930 185.4
[M-H]- 344.17280 185.3
[M+NH4]+ 363.21390 191.3
[M+K]+ 384.14324 182.7
[M+H-H2O]+ 328.17734 172.4
[M+HCOO]- 390.17828 203.2
[M+CH3COO]- 404.19393 221.9
[M+Na-2H]- 366.15475 182.4
[M]+ 345.17953 178.8
[M]- 345.18063 178.8
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.