PubChemLite - 8-azido-atp (C10H15N8O13P3)

Structural Information

Molecular Formula

SMILES

C1=NC(=C2C(=N1)N(C(=N2)N=[N+]=[N-])[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/C10H15N8O13P3/c11-7-4-8(14-2-13-7)18(10(15-4)16-17-12)9-6(20)5(19)3(29-9)1-28-33(24,25)31-34(26,27)30-32(21,22)23/h2-3,5-6,9,19-20H,1H2,(H,24,25)(H,26,27)(H2,11,13,14)(H2,21,22,23)/t3-,5-,6-,9-/m1/s1

InChIKey

PQISXOFEOCLOCT-UUOKFMHZSA-N

Compound name

[[(2R,3S,4R,5R)-5-(6-amino-8-azidopurin-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]+	549.00441	199.2
[M+Na]+	570.98635	204.7
[M+NH4]+	566.03095	201.6
[M+K]+	586.96029	202.3
[M-H]-	546.98985	195.0
[M+Na-2H]-	568.97180	199.4
[M]+	547.99658	199.3
[M]-	547.99768	199.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.00441

199.2

[M+Na]+

570.98635

204.7

[M+NH4]+

566.03095

201.6

[M+K]+

586.96029

202.3

[M-H]-

546.98985

195.0

[M+Na-2H]-

568.97180

199.4

[M]+

547.99658

199.3

[M]-

547.99768

199.3

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

8-azido-atp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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