CID 3049676

N-(4-(((2,4-diamino-6-pteridinyl)methyl)amino)-3-methoxybenzoyl)-l-glutamic acid

Structural Information

Molecular Formula
C20H22N8O6
SMILES
COC1=C(C=CC(=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=NC(=N3)N)N
InChI
InChI=1S/C20H22N8O6/c1-34-13-6-9(18(31)26-12(19(32)33)4-5-14(29)30)2-3-11(13)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
UYZDKHRIAXTCBJ-LBPRGKRZSA-N
Compound name
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]-3-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]+ 471.17351 204.4
[M+Na]+ 493.15545 210.8
[M+NH4]+ 488.20005 204.0
[M+K]+ 509.12939 210.9
[M-H]- 469.15895 203.9
[M+Na-2H]- 491.14090 205.7
[M]+ 470.16568 204.1
[M]- 470.16678 204.1
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.