PubChemLite - 8-azidoadenosine diphosphate (C10H14N8O10P2)

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)O)O)O)N

InChI

InChI=1S/C10H14N8O10P2/c11-7-4-8(14-2-13-7)18(10(15-4)16-17-12)9-6(20)5(19)3(27-9)1-26-30(24,25)28-29(21,22)23/h2-3,5-6,9,19-20H,1H2,(H,24,25)(H2,11,13,14)(H2,21,22,23)/t3-,5-,6-,9-/m1/s1

InChIKey

QKOGBDPZPKWEHG-UUOKFMHZSA-N

Compound name

[(2R,3S,4R,5R)-5-(6-amino-8-azidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 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]+	469.03810	199.0
[M+Na]+	491.02004	203.5
[M-H]-	467.02354	193.8
[M+NH4]+	486.06464	200.4
[M+K]+	506.99398	203.9
[M+H-H2O]+	451.02808	186.0
[M+HCOO]-	513.02902	202.8
[M+CH3COO]-	527.04467	225.7
[M+Na-2H]-	489.00549	207.6
[M]+	468.03027	211.6
[M]-	468.03137	211.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.03810

199.0

[M+Na]+

491.02004

203.5

[M-H]-

467.02354

193.8

[M+NH4]+

486.06464

200.4

[M+K]+

506.99398

203.9

[M+H-H2O]+

451.02808

186.0

[M+HCOO]-

513.02902

202.8

[M+CH3COO]-

527.04467

225.7

[M+Na-2H]-

489.00549

207.6

[M]+

468.03027

211.6

[M]-

468.03137

211.6

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

8-azidoadenosine diphosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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