CID 455161

2-iodooxetanocin a

Structural Information

Molecular Formula
C9H10IN5O3
SMILES
C1=NC2=C(N=C(N=C2N1[C@H]3[C@@H]([C@H](O3)CO)O)I)N
InChI
InChI=1S/C9H10IN5O3/c10-9-13-6(11)4-7(14-9)15(2-12-4)8-5(17)3(1-16)18-8/h2-3,5,8,16-17H,1H2,(H2,11,13,14)/t3-,5-,8-/m1/s1
InChIKey
OOUYEHWPJJZEKY-TWOGKDBTSA-N
Compound name
(2R,3R,4R)-2-(6-amino-2-iodopurin-9-yl)-4-(hydroxymethyl)oxetan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

362.98285 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.99013 162.3
[M+Na]+ 385.97207 164.9
[M-H]- 361.97557 156.9
[M+NH4]+ 381.01667 163.7
[M+K]+ 401.94601 170.5
[M+H-H2O]+ 345.98011 145.5
[M+HCOO]- 407.98105 173.7
[M+CH3COO]- 421.99670 203.3
[M+Na-2H]- 383.95752 154.6
[M]+ 362.98230 169.1
[M]- 362.98340 169.1
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.