CID 3063717

4-(2-carboxy-1-methylethoxy)triamterene

Structural Information

Molecular Formula
C16H17N7O3
SMILES
CC(C)(C(=O)O)OC1=CC=C(C=C1)C2=NC3=C(N=C(N=C3N=C2N)N)N
InChI
InChI=1S/C16H17N7O3/c1-16(2,14(24)25)26-8-5-3-7(4-6-8)9-11(17)21-13-10(20-9)12(18)22-15(19)23-13/h3-6H,1-2H3,(H,24,25)(H6,17,18,19,21,22,23)
InChIKey
QHWRHFZPMBMXEZ-UHFFFAOYSA-N
Compound name
2-methyl-2-[4-(2,4,7-triaminopteridin-6-yl)phenoxy]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.13928 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.14656 186.2
[M+Na]+ 378.12850 194.7
[M-H]- 354.13200 187.4
[M+NH4]+ 373.17310 192.5
[M+K]+ 394.10244 189.6
[M+H-H2O]+ 338.13654 176.3
[M+HCOO]- 400.13748 201.9
[M+CH3COO]- 414.15313 222.0
[M+Na-2H]- 376.11395 191.5
[M]+ 355.13873 184.5
[M]- 355.13983 184.5
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.