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

literature stripe

Patent stripe

patents stripe