CID 3049675

65118-34-5

Structural Information

Molecular Formula
C20H22N8O6
SMILES
COC1=C(C=CC(=C1)NCC2=CN=C3C(=N2)C(=NC(=N3)N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C20H22N8O6/c1-34-13-6-9(2-3-11(13)18(31)26-12(19(32)33)4-5-14(29)30)23-7-10-8-24-17-15(25-10)16(21)27-20(22)28-17/h2-3,6,8,12,23H,4-5,7H2,1H3,(H,26,31)(H,29,30)(H,32,33)(H4,21,22,24,27,28)/t12-/m0/s1
InChIKey
OVJUDHZWHNUDBB-LBPRGKRZSA-N
Compound name
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]-2-methoxybenzoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.16623 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.173506 204.9
[M+Na]+ 493.155448 208.5
[M-H]- 469.158954 204.9
[M+NH4]+ 488.200053 205.0
[M+K]+ 509.129388 205.9
[M+H-H2O]+ 453.163490 193.9
[M+HCOO]- 515.164431 219.2
[M+CH3COO]- 529.180081 245.6
[M+Na-2H]- 491.140896 206.9
[M]+ 470.16568142 204.6
[M]- 470.16677858 204.6
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.