CID 479097

2,4-diamino-5-[3,5-dimethoxy-4-(3-hydrocarboxy-1-oxopropylamino)benzyl]pyrimidine

Structural Information

Molecular Formula
C16H19N5O5
SMILES
COC1=CC(=CC(=C1NC(=O)CC(=O)O)OC)CC2=CN=C(N=C2N)N
InChI
InChI=1S/C16H19N5O5/c1-25-10-4-8(3-9-7-19-16(18)21-15(9)17)5-11(26-2)14(10)20-12(22)6-13(23)24/h4-5,7H,3,6H2,1-2H3,(H,20,22)(H,23,24)(H4,17,18,19,21)
InChIKey
RZQCESBIVALMNP-UHFFFAOYSA-N
Compound name
3-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyanilino]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.1386 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.14588 183.7
[M+Na]+ 384.12782 190.1
[M-H]- 360.13132 186.5
[M+NH4]+ 379.17242 191.5
[M+K]+ 400.10176 187.4
[M+H-H2O]+ 344.13586 173.6
[M+HCOO]- 406.13680 204.3
[M+CH3COO]- 420.15245 222.5
[M+Na-2H]- 382.11327 184.1
[M]+ 361.13805 184.8
[M]- 361.13915 184.8
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.