CID 274830

20806-58-0

Structural Information

Molecular Formula
C18H22N6O5
SMILES
CN(CC1=CN=C(N=C1N)N)C2=CC=C(C=C2)C(=O)NC(CCC(=O)O)C(=O)O
InChI
InChI=1S/C18H22N6O5/c1-24(9-11-8-21-18(20)23-15(11)19)12-4-2-10(3-5-12)16(27)22-13(17(28)29)6-7-14(25)26/h2-5,8,13H,6-7,9H2,1H3,(H,22,27)(H,25,26)(H,28,29)(H4,19,20,21,23)
InChIKey
NLKFMOJPRPYHDV-UHFFFAOYSA-N
Compound name
2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

402.16516 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.17244 192.5
[M+Na]+ 425.15438 194.7
[M-H]- 401.15788 194.6
[M+NH4]+ 420.19898 197.5
[M+K]+ 441.12832 193.5
[M+H-H2O]+ 385.16242 182.1
[M+HCOO]- 447.16336 210.9
[M+CH3COO]- 461.17901 233.6
[M+Na-2H]- 423.13983 191.0
[M]+ 402.16461 190.4
[M]- 402.16571 190.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.