CID 500026

2-formyladenosine

Structural Information

Molecular Formula
C11H13N5O5
SMILES
C1=NC2=C(N=C(N=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C=O)N
InChI
InChI=1S/C11H13N5O5/c12-9-6-10(15-5(2-18)14-9)16(3-13-6)11-8(20)7(19)4(1-17)21-11/h2-4,7-8,11,17,19-20H,1H2,(H2,12,14,15)/t4-,7-,8-,11-/m1/s1
InChIKey
BYSBRXNVNZVSLD-TZQXKBMNSA-N
Compound name
6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

295.09167 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.09895 164.1
[M+Na]+ 318.08089 174.7
[M-H]- 294.08439 165.1
[M+NH4]+ 313.12549 175.3
[M+K]+ 334.05483 171.5
[M+H-H2O]+ 278.08893 156.6
[M+HCOO]- 340.08987 180.0
[M+CH3COO]- 354.10552 197.8
[M+Na-2H]- 316.06634 164.8
[M]+ 295.09112 165.6
[M]- 295.09222 165.6
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.