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

14
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

literature stripe

Patent stripe

patents stripe