CID 479087

2,4-diamino-5-[3-(3-carboxypropylamino-3-oxopropoxy)-4-methoxybenzyl]pyrimidine

Structural Information

Molecular Formula
C17H21N5O5
SMILES
COC1=C(C=C(C=C1)CC2=CN=C(N=C2N)N)OCCC(=O)NCC(=O)O
InChI
InChI=1S/C17H21N5O5/c1-26-12-3-2-10(6-11-8-21-17(19)22-16(11)18)7-13(12)27-5-4-14(23)20-9-15(24)25/h2-3,7-8H,4-6,9H2,1H3,(H,20,23)(H,24,25)(H4,18,19,21,22)
InChIKey
ACYZJMQXARTPDK-UHFFFAOYSA-N
Compound name
2-[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxyphenoxy]propanoylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.15427 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.16155 186.6
[M+Na]+ 398.14349 191.7
[M-H]- 374.14699 188.9
[M+NH4]+ 393.18809 193.6
[M+K]+ 414.11743 188.7
[M+H-H2O]+ 358.15153 176.2
[M+HCOO]- 420.15247 207.0
[M+CH3COO]- 434.16812 224.0
[M+Na-2H]- 396.12894 187.5
[M]+ 375.15372 187.7
[M]- 375.15482 187.7
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.