CID 3067852

Aspartic acid, n-(4-(((2,4-diamino-6-pteridinyl)methyl)methylamino)-2-methoxybenzoyl)-, l-

Structural Information

Molecular Formula
C20H22N8O6
SMILES
CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC(=C(C=C3)C(=O)N[C@@H](CC(=O)O)C(=O)O)OC
InChI
InChI=1S/C20H22N8O6/c1-28(8-9-7-23-17-15(24-9)16(21)26-20(22)27-17)10-3-4-11(13(5-10)34-2)18(31)25-12(19(32)33)6-14(29)30/h3-5,7,12H,6,8H2,1-2H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t12-/m0/s1
InChIKey
ZQSCOPBBAMKRTF-LBPRGKRZSA-N
Compound name
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-2-methoxybenzoyl]amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.16623 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.17351 205.5
[M+Na]+ 493.15545 209.3
[M-H]- 469.15895 206.9
[M+NH4]+ 488.20005 206.2
[M+K]+ 509.12939 208.0
[M+H-H2O]+ 453.16349 194.6
[M+HCOO]- 515.16443 220.3
[M+CH3COO]- 529.18008 248.3
[M+Na-2H]- 491.14090 206.9
[M]+ 470.16568 206.4
[M]- 470.16678 206.4
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.