CID 5277703

Ethyl n-[5,6-diamino-4-[(2r,3s)-3-hydroxy-2-methyl-3-phenyl-propyl]-2-pyridyl]carbamate

Structural Information

Molecular Formula
C18H24N4O3
SMILES
CCOC(=O)NC1=NC(=C(C(=C1)C[C@@H](C)[C@@H](C2=CC=CC=C2)O)N)N
InChI
InChI=1S/C18H24N4O3/c1-3-25-18(24)22-14-10-13(15(19)17(20)21-14)9-11(2)16(23)12-7-5-4-6-8-12/h4-8,10-11,16,23H,3,9,19H2,1-2H3,(H3,20,21,22,24)/t11-,16+/m1/s1
InChIKey
JLJPWPJMHMDVGO-BZNIZROVSA-N
Compound name
ethyl N-[5,6-diamino-4-[(2R,3S)-3-hydroxy-2-methyl-3-phenylpropyl]pyridin-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.18484 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.19212 183.9
[M+Na]+ 367.17406 187.7
[M-H]- 343.17756 187.0
[M+NH4]+ 362.21866 193.6
[M+K]+ 383.14800 184.5
[M+H-H2O]+ 327.18210 174.5
[M+HCOO]- 389.18304 203.8
[M+CH3COO]- 403.19869 219.2
[M+Na-2H]- 365.15951 183.1
[M]+ 344.18429 181.7
[M]- 344.18539 181.7
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.