CID 476147

Schembl10884755

Structural Information

Molecular Formula
C17H16N6O5
SMILES
C1=CC=C(C=C1)C(=O)N[C@H]2[C@H]([C@@H](O[C@@H]2C(=O)O)N3C=NC4=C(N=CN=C43)N)O
InChI
InChI=1S/C17H16N6O5/c18-13-10-14(20-6-19-13)23(7-21-10)16-11(24)9(12(28-16)17(26)27)22-15(25)8-4-2-1-3-5-8/h1-7,9,11-12,16,24H,(H,22,25)(H,26,27)(H2,18,19,20)/t9-,11+,12-,16+/m0/s1
InChIKey
NEYWPEJRBQPQNR-HMECCHRJSA-N
Compound name
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-benzamido-4-hydroxyoxolane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

384.11823 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.12551 183.8
[M+Na]+ 407.10745 191.1
[M-H]- 383.11095 189.3
[M+NH4]+ 402.15205 190.7
[M+K]+ 423.08139 188.0
[M+H-H2O]+ 367.11549 174.5
[M+HCOO]- 429.11643 199.9
[M+CH3COO]- 443.13208 192.6
[M+Na-2H]- 405.09290 184.0
[M]+ 384.11768 183.8
[M]- 384.11878 183.8
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.