CID 5277417

[4-[(2s)-5-amino-7-(ethoxycarbonylamino)-2-methyl-1,2-dihydropyrido[3,4-b]pyrazin-3-yl]phenyl] pentanoate

Structural Information

Molecular Formula
C22H27N5O4
SMILES
CCCCC(=O)OC1=CC=C(C=C1)C2=NC3=C(N=C(C=C3N[C@H]2C)NC(=O)OCC)N
InChI
InChI=1S/C22H27N5O4/c1-4-6-7-18(28)31-15-10-8-14(9-11-15)19-13(3)24-16-12-17(26-22(29)30-5-2)25-21(23)20(16)27-19/h8-13,24H,4-7H2,1-3H3,(H3,23,25,26,29)/t13-/m0/s1
InChIKey
XXJFCFIDBCCTRR-ZDUSSCGKSA-N
Compound name
[4-[(2S)-5-amino-7-(ethoxycarbonylamino)-2-methyl-1,2-dihydropyrido[3,4-b]pyrazin-3-yl]phenyl] pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.2063 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.21358 205.1
[M+Na]+ 448.19552 210.3
[M-H]- 424.19902 206.8
[M+NH4]+ 443.24012 210.5
[M+K]+ 464.16946 205.3
[M+H-H2O]+ 408.20356 194.0
[M+HCOO]- 470.20450 220.0
[M+CH3COO]- 484.22015 232.4
[M+Na-2H]- 446.18097 205.6
[M]+ 425.20575 206.3
[M]- 425.20685 206.3
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.