CID 487238

[[(1s)-1-benzyl-2-[(e)-(4-hydroxy-3-methoxy-phenyl)methyleneamino]-2-imino-ethyl]amino] pyridine-3-carboxylate

Structural Information

Molecular Formula
C23H22N4O4
SMILES
COC1=C(C=CC(=C1)C=NC(=N)[C@H](CC2=CC=CC=C2)NOC(=O)C3=CN=CC=C3)O
InChI
InChI=1S/C23H22N4O4/c1-30-21-13-17(9-10-20(21)28)14-26-22(24)19(12-16-6-3-2-4-7-16)27-31-23(29)18-8-5-11-25-15-18/h2-11,13-15,19,24,27-28H,12H2,1H3/t19-/m0/s1
InChIKey
VZGWVIYCXMLFEF-IBGZPJMESA-N
Compound name
[[(2S)-1-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-1-imino-3-phenylpropan-2-yl]amino] pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.1641 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.17138 198.6
[M+Na]+ 441.15332 201.0
[M-H]- 417.15682 206.3
[M+NH4]+ 436.19792 205.1
[M+K]+ 457.12726 197.2
[M+H-H2O]+ 401.16136 186.8
[M+HCOO]- 463.16230 221.2
[M+CH3COO]- 477.17795 232.0
[M+Na-2H]- 439.13877 201.6
[M]+ 418.16355 198.6
[M]- 418.16465 198.6
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.