CID 135440633

169287-69-8

Structural Information

Molecular Formula
C15H13N5O5
SMILES
C1=CC=C(C=C1)COC(=O)NC2=NC3=C(C(=O)N2)N=CN3CC(=O)O
InChI
InChI=1S/C15H13N5O5/c21-10(22)6-20-8-16-11-12(20)17-14(18-13(11)23)19-15(24)25-7-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,21,22)(H2,17,18,19,23,24)
InChIKey
PLQMFGXJLNMTQH-UHFFFAOYSA-N
Compound name
2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

44
Patents

343.09167 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.09895 174.0
[M+Na]+ 366.08089 182.6
[M-H]- 342.08439 175.2
[M+NH4]+ 361.12549 182.6
[M+K]+ 382.05483 178.0
[M+H-H2O]+ 326.08893 164.1
[M+HCOO]- 388.08987 192.1
[M+CH3COO]- 402.10552 206.4
[M+Na-2H]- 364.06634 178.7
[M]+ 343.09112 176.7
[M]- 343.09222 176.7
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.