PubChemLite - Aspartyl-adenosine-5'-monophosphate (C14H19N6O10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C14H19N6O10P/c15-5(1-7(21)22)14(25)30-31(26,27)28-2-6-9(23)10(24)13(29-6)20-4-19-8-11(16)17-3-18-12(8)20/h3-6,9-10,13,23-24H,1-2,15H2,(H,21,22)(H,26,27)(H2,16,17,18)/t5-,6+,9+,10+,13+/m0/s1

InChIKey

QPBSGQWTJLPZNF-VWJPMABRSA-N

Compound name

(3S)-3-amino-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-oxobutanoic 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]+	463.09731	200.1
[M+Na]+	485.07925	202.7
[M-H]-	461.08275	193.4
[M+NH4]+	480.12385	199.8
[M+K]+	501.05319	201.8
[M+H-H2O]+	445.08729	182.9
[M+HCOO]-	507.08823	202.2
[M+CH3COO]-	521.10388	229.7
[M+Na-2H]-	483.06470	201.6
[M]+	462.08948	205.8
[M]-	462.09058	205.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.09731

200.1

[M+Na]+

485.07925

202.7

[M-H]-

461.08275

193.4

[M+NH4]+

480.12385

199.8

[M+K]+

501.05319

201.8

[M+H-H2O]+

445.08729

182.9

[M+HCOO]-

507.08823

202.2

[M+CH3COO]-

521.10388

229.7

[M+Na-2H]-

483.06470

201.6

[M]+

462.08948

205.8

[M]-

462.09058

205.8

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

Aspartyl-adenosine-5'-monophosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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