CID 21115160

Ns00057003

Structural Information

Molecular Formula
C20H22N8O5
SMILES
CN(C)C1=CC=CC(=C1C2=CN=C3C(=N2)C(=NC(=N3)N)N)C(=O)N[C@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C20H22N8O5/c1-28(2)12-5-3-4-9(18(31)25-10(19(32)33)6-7-13(29)30)14(12)11-8-23-17-15(24-11)16(21)26-20(22)27-17/h3-5,8,10H,6-7H2,1-2H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t10-/m1/s1
InChIKey
JTYSJAIRKDCCLN-SNVBAGLBSA-N
Compound name
(2R)-2-[[2-(2,4-diaminopteridin-6-yl)-3-(dimethylamino)benzoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.17133 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.178606 204.4
[M+Na]+ 477.160548 208.5
[M-H]- 453.164054 205.8
[M+NH4]+ 472.205153 205.9
[M+K]+ 493.134488 206.3
[M+H-H2O]+ 437.168590 193.6
[M+HCOO]- 499.169531 219.0
[M+CH3COO]- 513.185181 245.9
[M+Na-2H]- 475.145996 205.3
[M]+ 454.17078142 204.0
[M]- 454.17187858 204.0
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.