CID 479086

2,4-diamino-5-(3-[3-(1,3-dicarboxypropyl)amino-3-oxopropoxy]-4-bromo-5-methoxybenzyl)pyrimidine

Structural Information

Molecular Formula
C19H22BrN5O7
SMILES
COC1=C(C(=CC(=C1)CC2=CN=C(N=C2N)N)OCCC(=O)NC(CC(=O)O)C(=O)O)Br
InChI
InChI=1S/C19H22BrN5O7/c1-31-12-5-9(4-10-8-23-19(22)25-17(10)21)6-13(16(12)20)32-3-2-14(26)24-11(18(29)30)7-15(27)28/h5-6,8,11H,2-4,7H2,1H3,(H,24,26)(H,27,28)(H,29,30)(H4,21,22,23,25)
InChIKey
CKDDQYWMVWXAPJ-UHFFFAOYSA-N
Compound name
2-[3-[2-bromo-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-methoxyphenoxy]propanoylamino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

511.07025 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.07753 200.7
[M+Na]+ 534.05947 205.6
[M-H]- 510.06297 203.5
[M+NH4]+ 529.10407 205.0
[M+K]+ 550.03341 195.2
[M+H-H2O]+ 494.06751 194.7
[M+HCOO]- 556.06845 214.6
[M+CH3COO]- 570.08410 241.6
[M+Na-2H]- 532.04492 198.8
[M]+ 511.06970 219.3
[M]- 511.07080 219.3
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.