CID 476102

3-(2-amino-2-phenylacetylamino)-5-(6-aminopurin-9-yl)-4-hydroxyoxolane-2-carboxylic acid

Structural Information

Molecular Formula
C18H19N7O5
SMILES
C1=CC=C(C=C1)C(C(=O)N[C@H]2[C@H]([C@@H](O[C@@H]2C(=O)O)N3C=NC4=C(N=CN=C43)N)O)N
InChI
InChI=1S/C18H19N7O5/c19-9(8-4-2-1-3-5-8)16(27)24-10-12(26)17(30-13(10)18(28)29)25-7-23-11-14(20)21-6-22-15(11)25/h1-7,9-10,12-13,17,26H,19H2,(H,24,27)(H,28,29)(H2,20,21,22)/t9?,10-,12+,13-,17+/m0/s1
InChIKey
QLQSYYKLVKIDPT-XATSFVFISA-N
Compound name
(2S,3S,4R,5R)-3-[(2-amino-2-phenylacetyl)amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

413.14478 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.15206 190.0
[M+Na]+ 436.13400 195.5
[M-H]- 412.13750 195.2
[M+NH4]+ 431.17860 195.1
[M+K]+ 452.10794 193.0
[M+H-H2O]+ 396.14204 180.6
[M+HCOO]- 458.14298 205.3
[M+CH3COO]- 472.15863 197.6
[M+Na-2H]- 434.11945 189.0
[M]+ 413.14423 188.4
[M]- 413.14533 188.4
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.