CID 479085

2-[2-[2-bromo-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-methoxy-phenoxy]ethyl]pentanedioic acid

Structural Information

Molecular Formula
C19H23BrN4O6
SMILES
COC1=C(C(=CC(=C1)CC2=CN=C(N=C2N)N)OCCC(CCC(=O)O)C(=O)O)Br
InChI
InChI=1S/C19H23BrN4O6/c1-29-13-7-10(6-12-9-23-19(22)24-17(12)21)8-14(16(13)20)30-5-4-11(18(27)28)2-3-15(25)26/h7-9,11H,2-6H2,1H3,(H,25,26)(H,27,28)(H4,21,22,23,24)
InChIKey
HIVAAAIZFBQKGX-UHFFFAOYSA-N
Compound name
2-[2-[2-bromo-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-methoxyphenoxy]ethyl]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

482.0801 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.08738 198.7
[M+Na]+ 505.06932 205.1
[M-H]- 481.07282 201.5
[M+NH4]+ 500.11392 204.8
[M+K]+ 521.04326 193.6
[M+H-H2O]+ 465.07736 193.6
[M+HCOO]- 527.07830 212.3
[M+CH3COO]- 541.09395 234.2
[M+Na-2H]- 503.05477 196.9
[M]+ 482.07955 218.3
[M]- 482.08065 218.3
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.