PubChemLite - Adenosine phosphonoacetic acid (C12H16N5O8P)

Structural Information

Molecular Formula

SMILES

C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COC(=O)CP(=O)(O)O)O)O)N

InChI

InChI=1S/C12H16N5O8P/c13-10-7-11(15-3-14-10)17(4-16-7)12-9(20)8(19)5(25-12)1-24-6(18)2-26(21,22)23/h3-5,8-9,12,19-20H,1-2H2,(H2,13,14,15)(H2,21,22,23)/t5-,8-,9-,12-/m1/s1

InChIKey

KJNLSEOJEFDELT-JJNLEZRASA-N

Compound name

[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid

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]+	390.08092	182.1
[M+Na]+	412.06286	188.0
[M-H]-	388.06636	180.3
[M+NH4]+	407.10746	188.1
[M+K]+	428.03680	187.9
[M+H-H2O]+	372.07090	172.5
[M+HCOO]-	434.07184	198.7
[M+CH3COO]-	448.08749	211.9
[M+Na-2H]-	410.04831	180.5
[M]+	389.07309	183.7
[M]-	389.07419	183.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

390.08092

182.1

[M+Na]+

412.06286

188.0

[M-H]-

388.06636

180.3

[M+NH4]+

407.10746

188.1

[M+K]+

428.03680

187.9

[M+H-H2O]+

372.07090

172.5

[M+HCOO]-

434.07184

198.7

[M+CH3COO]-

448.08749

211.9

[M+Na-2H]-

410.04831

180.5

[M]+

389.07309

183.7

[M]-

389.07419

183.7

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

Adenosine phosphonoacetic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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