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

54
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

literature stripe

Patent stripe

patents stripe