CID 3055693

72758-45-3

Structural Information

Molecular Formula
C19H20N6O6
SMILES
CCOC(=O)C1=CC=CC=C1NC(=O)[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O
InChI
InChI=1S/C19H20N6O6/c1-2-30-19(29)9-5-3-4-6-10(9)24-17(28)14-12(26)13(27)18(31-14)25-8-23-11-15(20)21-7-22-16(11)25/h3-8,12-14,18,26-27H,2H2,1H3,(H,24,28)(H2,20,21,22)/t12-,13+,14-,18+/m0/s1
InChIKey
AMCJSXXHVHSEOL-MOROJQBDSA-N
Compound name
ethyl 2-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.14444 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.15172 195.7
[M+Na]+ 451.13366 202.5
[M-H]- 427.13716 201.3
[M+NH4]+ 446.17826 201.0
[M+K]+ 467.10760 200.0
[M+H-H2O]+ 411.14170 186.3
[M+HCOO]- 473.14264 211.2
[M+CH3COO]- 487.15829 227.6
[M+Na-2H]- 449.11911 194.5
[M]+ 428.14389 198.0
[M]- 428.14499 198.0
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.