CID 456141

151648-47-4

Structural Information

Molecular Formula
C20H20Cl2N8O5
SMILES
CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC(=C(C(=C3)Cl)C(=O)N[C@@H](CCC(=O)O)C(=O)O)Cl
InChI
InChI=1S/C20H20Cl2N8O5/c1-30(7-8-6-25-17-15(26-8)16(23)28-20(24)29-17)9-4-10(21)14(11(22)5-9)18(33)27-12(19(34)35)2-3-13(31)32/h4-6,12H,2-3,7H2,1H3,(H,27,33)(H,31,32)(H,34,35)(H4,23,24,25,28,29)/t12-/m0/s1
InChIKey
WTRBJWCGFNGLNY-LBPRGKRZSA-N
Compound name
(2S)-2-[[2,6-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

522.0934 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.10068 210.4
[M+Na]+ 545.08262 216.3
[M-H]- 521.08612 211.6
[M+NH4]+ 540.12722 211.3
[M+K]+ 561.05656 212.7
[M+H-H2O]+ 505.09066 201.7
[M+HCOO]- 567.09160 216.3
[M+CH3COO]- 581.10725 253.6
[M+Na-2H]- 543.06807 210.2
[M]+ 522.09285 214.5
[M]- 522.09395 214.6
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.