CID 135405262

N10-(trifluoroacetyl)pteroic acid

Structural Information

Molecular Formula
C16H11F3N6O4
SMILES
C1=CC(=CC=C1C(=O)O)N(CC2=CN=C3C(=N2)C(=O)NC(=N3)N)C(=O)C(F)(F)F
InChI
InChI=1S/C16H11F3N6O4/c17-16(18,19)14(29)25(9-3-1-7(2-4-9)13(27)28)6-8-5-21-11-10(22-8)12(26)24-15(20)23-11/h1-5H,6H2,(H,27,28)(H3,20,21,23,24,26)
InChIKey
IJGIHDXKYQLIMA-UHFFFAOYSA-N
Compound name
4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

329
Patents

408.07938 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.08666 189.2
[M+Na]+ 431.06860 197.6
[M-H]- 407.07210 187.2
[M+NH4]+ 426.11320 193.4
[M+K]+ 447.04254 192.2
[M+H-H2O]+ 391.07664 176.6
[M+HCOO]- 453.07758 200.6
[M+CH3COO]- 467.09323 225.4
[M+Na-2H]- 429.05405 193.1
[M]+ 408.07883 185.2
[M]- 408.07993 185.2
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