PubChemLite - Aspartyl-phosphonate-adenosine (C15H21N6O9P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C15H21N6O9P/c16-6(1-9(23)24)7(22)3-31(27,28)29-2-8-11(25)12(26)15(30-8)21-5-20-10-13(17)18-4-19-14(10)21/h4-6,8,11-12,15,25-26H,1-3,16H2,(H,23,24)(H,27,28)(H2,17,18,19)/t6-,8+,11+,12+,15+/m0/s1

InChIKey

KMYVNAQFBILXBR-WXGITVOHSA-N

Compound name

(3S)-3-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-4-oxopentanoic 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]+	461.11803	196.3
[M+Na]+	483.09997	198.7
[M-H]-	459.10347	194.1
[M+NH4]+	478.14457	198.4
[M+K]+	499.07391	200.2
[M+H-H2O]+	443.10801	186.5
[M+HCOO]-	505.10895	210.7
[M+CH3COO]-	519.12460	230.6
[M+Na-2H]-	481.08542	203.6
[M]+	460.11020	196.8
[M]-	460.11130	196.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.11803

196.3

[M+Na]+

483.09997

198.7

[M-H]-

459.10347

194.1

[M+NH4]+

478.14457

198.4

[M+K]+

499.07391

200.2

[M+H-H2O]+

443.10801

186.5

[M+HCOO]-

505.10895

210.7

[M+CH3COO]-

519.12460

230.6

[M+Na-2H]-

481.08542

203.6

[M]+

460.11020

196.8

[M]-

460.11130

196.8

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

Aspartyl-phosphonate-adenosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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