CID 135616176

(2-benzhydryloxycarbonylamino-6-oxo-1,6-dihydro-purin-9-yl)-acetic acid

Structural Information

Molecular Formula
C21H17N5O5
SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)OC(=O)NC3=NC4=C(C(=O)N3)N=CN4CC(=O)O
InChI
InChI=1S/C21H17N5O5/c27-15(28)11-26-12-22-16-18(26)23-20(24-19(16)29)25-21(30)31-17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,12,17H,11H2,(H,27,28)(H2,23,24,25,29,30)
InChIKey
JGZVALGHHYRQFC-UHFFFAOYSA-N
Compound name
2-[2-(benzhydryloxycarbonylamino)-6-oxo-1H-purin-9-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

419.12296 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.13024 193.0
[M+Na]+ 442.11218 199.4
[M-H]- 418.11568 197.0
[M+NH4]+ 437.15678 197.6
[M+K]+ 458.08612 193.9
[M+H-H2O]+ 402.12022 181.7
[M+HCOO]- 464.12116 209.1
[M+CH3COO]- 478.13681 200.5
[M+Na-2H]- 440.09763 196.3
[M]+ 419.12241 194.5
[M]- 419.12351 194.5
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

patents stripe