CID 135509142

Pd8

Structural Information

Molecular Formula
C14H13N6O6P
SMILES
C1=CC(=CC=C1C(=O)OP(=O)(O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N
InChI
InChI=1S/C14H13N6O6P/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)26-27(23,24)25/h1-4,6,16H,5H2,(H2,23,24,25)(H3,15,17,19,20,21)
InChIKey
DNKVHXNVVYQUDC-UHFFFAOYSA-N
Compound name
phosphono 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

392.06342 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.07070 185.8
[M+Na]+ 415.05264 192.3
[M-H]- 391.05614 183.8
[M+NH4]+ 410.09724 189.5
[M+K]+ 431.02658 188.4
[M+H-H2O]+ 375.06068 173.5
[M+HCOO]- 437.06162 204.8
[M+CH3COO]- 451.07727 218.2
[M+Na-2H]- 413.03809 190.0
[M]+ 392.06287 184.6
[M]- 392.06397 184.6
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.