CID 283187

136242-90-5

Structural Information

Molecular Formula
C17H19N7O2
SMILES
CC1=CC(=CC(=C1N(C)CC2=CN=C3C(=N2)C(=NC(=N3)N)N)C)C(=O)O
InChI
InChI=1S/C17H19N7O2/c1-8-4-10(16(25)26)5-9(2)13(8)24(3)7-11-6-20-15-12(21-11)14(18)22-17(19)23-15/h4-6H,7H2,1-3H3,(H,25,26)(H4,18,19,20,22,23)
InChIKey
ONPRITYYXGJIFN-UHFFFAOYSA-N
Compound name
4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-3,5-dimethylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

353.16003 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.16731 188.0
[M+Na]+ 376.14925 197.1
[M-H]- 352.15275 191.0
[M+NH4]+ 371.19385 195.6
[M+K]+ 392.12319 192.0
[M+H-H2O]+ 336.15729 177.3
[M+HCOO]- 398.15823 206.0
[M+CH3COO]- 412.17388 226.7
[M+Na-2H]- 374.13470 191.1
[M]+ 353.15948 188.4
[M]- 353.16058 188.4
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.