CID 3045044

1-(6-amino-9h-purin-9-yl)-1-deoxy-n-(2,6-dimethylphenyl)-beta-d-ribofuranuronamide trihydrate

Structural Information

Molecular Formula
C18H20N6O4
SMILES
CC1=C(C(=CC=C1)C)NC(=O)[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O
InChI
InChI=1S/C18H20N6O4/c1-8-4-3-5-9(2)10(8)23-17(27)14-12(25)13(26)18(28-14)24-7-22-11-15(19)20-6-21-16(11)24/h3-7,12-14,18,25-26H,1-2H3,(H,23,27)(H2,19,20,21)/t12-,13+,14-,18+/m0/s1
InChIKey
JDGMEVRYMLSADF-MOROJQBDSA-N
Compound name
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-(2,6-dimethylphenyl)-3,4-dihydroxyoxolane-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.1546 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.16188 190.3
[M+Na]+ 407.14382 199.3
[M-H]- 383.14732 196.1
[M+NH4]+ 402.18842 198.1
[M+K]+ 423.11776 195.1
[M+H-H2O]+ 367.15186 181.2
[M+HCOO]- 429.15280 206.5
[M+CH3COO]- 443.16845 199.3
[M+Na-2H]- 405.12927 189.0
[M]+ 384.15405 191.4
[M]- 384.15515 191.4
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.