PubChemLite - 5-iodo-5,6-dihydro-6-azatubercidin (C10H14IN5O4)

Structural Information

Molecular Formula

SMILES

C1=NC(=C2[C@H](NN(C2=N1)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)I)N

InChI

InChI=1S/C10H14IN5O4/c11-7-4-8(12)13-2-14-9(4)16(15-7)10-6(19)5(18)3(1-17)20-10/h2-3,5-7,10,15,17-19H,1H2,(H2,12,13,14)/t3-,5-,6-,7+,10-/m1/s1

InChIKey

IPMOTTQXPAXTMS-CKVFBBIQSA-N

Compound name

(2R,3R,4S,5R)-2-[(3R)-4-amino-3-iodo-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	396.01634	171.0
[M+Na]+	417.99828	172.4
[M-H]-	394.00178	163.4
[M+NH4]+	413.04288	177.4
[M+K]+	433.97222	174.5
[M+H-H2O]+	378.00632	160.4
[M+HCOO]-	440.00726	178.0
[M+CH3COO]-	454.02291	175.8
[M+Na-2H]-	415.98373	158.4
[M]+	395.00851	164.7
[M]-	395.00961	164.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

396.01634

171.0

[M+Na]+

417.99828

172.4

[M-H]-

394.00178

163.4

[M+NH4]+

413.04288

177.4

[M+K]+

433.97222

174.5

[M+H-H2O]+

378.00632

160.4

[M+HCOO]-

440.00726

178.0

[M+CH3COO]-

454.02291

175.8

[M+Na-2H]-

415.98373

158.4

[M]+

395.00851

164.7

[M]-

395.00961

164.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

5-iodo-5,6-dihydro-6-azatubercidin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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