CID 135964605

Tert-butyl 2-[2-(benzyloxycarbonylamino)-6-hydroxy-purin-9-yl]acetate

Structural Information

Molecular Formula
C19H21N5O5
SMILES
CC(C)(C)OC(=O)CN1C=NC2=C1N=C(NC2=O)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C19H21N5O5/c1-19(2,3)29-13(25)9-24-11-20-14-15(24)21-17(22-16(14)26)23-18(27)28-10-12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3,(H2,21,22,23,26,27)
InChIKey
ZFVPCSRUGBLCBA-UHFFFAOYSA-N
Compound name
tert-butyl 2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

399.15427 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.16155 193.9
[M+Na]+ 422.14349 201.5
[M-H]- 398.14699 196.1
[M+NH4]+ 417.18809 201.1
[M+K]+ 438.11743 197.5
[M+H-H2O]+ 382.15153 183.9
[M+HCOO]- 444.15247 210.4
[M+CH3COO]- 458.16812 219.2
[M+Na-2H]- 420.12894 198.1
[M]+ 399.15372 199.0
[M]- 399.15482 199.0
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

No patent data available for this compound.