PubChemLite - 81035-56-5 (C10H15BrN5O13P3)

Structural Information

Molecular Formula

SMILES

C1=NC(=C2C(=N1)N(C(=N2)Br)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N

InChI

InChI=1S/C10H15BrN5O13P3/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(18)5(17)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,17-18H,1H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t3-,5-,6-,9-/m1/s1

InChIKey

VPAHIVDZXBLTTM-UUOKFMHZSA-N

Compound name

[[(2R,3S,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

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]+	585.91353	211.5
[M+Na]+	607.89547	216.2
[M-H]-	583.89897	206.5
[M+NH4]+	602.94007	211.0
[M+K]+	623.86941	212.5
[M+H-H2O]+	567.90351	197.9
[M+HCOO]-	629.90445	213.5
[M+CH3COO]-	643.92010	237.3
[M+Na-2H]-	605.88092	204.7
[M]+	584.90570	201.5
[M]-	584.90680	201.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.91353

211.5

[M+Na]+

607.89547

216.2

[M-H]-

583.89897

206.5

[M+NH4]+

602.94007

211.0

[M+K]+

623.86941

212.5

[M+H-H2O]+

567.90351

197.9

[M+HCOO]-

629.90445

213.5

[M+CH3COO]-

643.92010

237.3

[M+Na-2H]-

605.88092

204.7

[M]+

584.90570

201.5

[M]-

584.90680

201.5

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

81035-56-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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