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]-2-pyridinyl]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]+ 346.187356 182.0
[M+Na]+ 368.169298 185.4
[M-H]- 344.172804 185.3
[M+NH4]+ 363.213903 191.3
[M+K]+ 384.143238 182.7
[M+H-H2O]+ 328.177340 172.4
[M+HCOO]- 390.178281 203.2
[M+CH3COO]- 404.193931 221.9
[M+Na-2H]- 366.154746 182.4
[M]+ 345.17953142 178.8
[M]- 345.18062858 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.