CID 169662

2-iodoadenosine

Structural Information

Molecular Formula
C10H12IN5O4
SMILES
C1=NC2=C(N=C(N=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)I)N
InChI
InChI=1S/C10H12IN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6-,9-/m1/s1
InChIKey
MGEBVSZZNFOIRB-UUOKFMHZSA-N
Compound name
(2R,3R,4S,5R)-2-(6-amino-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1088
Patents

392.9934 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.00068 168.4
[M+Na]+ 415.98262 172.1
[M-H]- 391.98612 162.7
[M+NH4]+ 411.02722 175.8
[M+K]+ 431.95656 174.5
[M+H-H2O]+ 375.99066 157.6
[M+HCOO]- 437.99160 179.5
[M+CH3COO]- 452.00725 174.9
[M+Na-2H]- 413.96807 158.0
[M]+ 392.99285 166.4
[M]- 392.99395 166.4
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

patents stripe