CID 3042985

Adenosine-5'-(n-methoxy)carboxamide hydrate

Structural Information

Molecular Formula
C11H14N6O5
SMILES
CONC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
InChI
InChI=1S/C11H14N6O5/c1-21-16-10(20)7-5(18)6(19)11(22-7)17-3-15-4-8(12)13-2-14-9(4)17/h2-3,5-7,11,18-19H,1H3,(H,16,20)(H2,12,13,14)/t5-,6+,7-,11+/m0/s1
InChIKey
FCAHXBLMILKKQK-QMWPFBOUSA-N
Compound name
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-methoxyoxolane-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

310.10257 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.10985 165.6
[M+Na]+ 333.09179 174.5
[M-H]- 309.09529 167.8
[M+NH4]+ 328.13639 176.2
[M+K]+ 349.06573 172.8
[M+H-H2O]+ 293.09983 157.4
[M+HCOO]- 355.10077 183.1
[M+CH3COO]- 369.11642 204.4
[M+Na-2H]- 331.07724 167.4
[M]+ 310.10202 167.1
[M]- 310.10312 167.1
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.