PubChemLite - Histidyl-adenosine monophosphate (C16H21N8O8P)

Structural Information

Molecular Formula

SMILES

C1=C(NC=N1)C[C@@H](C(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)N

InChI

InChI=1S/C16H21N8O8P/c17-8(1-7-2-19-4-20-7)16(27)32-33(28,29)30-3-9-11(25)12(26)15(31-9)24-6-23-10-13(18)21-5-22-14(10)24/h2,4-6,8-9,11-12,15,25-26H,1,3,17H2,(H,19,20)(H,28,29)(H2,18,21,22)/t8-,9+,11+,12+,15+/m0/s1

InChIKey

XTFBSLZFYLGYAT-OPYVMVOTSA-N

Compound name

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate

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]+	485.12928	196.9
[M+Na]+	507.11122	207.7
[M-H]-	483.11472	197.2
[M+NH4]+	502.15582	197.2
[M+K]+	523.08516	200.3
[M+H-H2O]+	467.11926	186.6
[M+HCOO]-	529.12020	211.0
[M+CH3COO]-	543.13585	232.1
[M+Na-2H]-	505.09667	195.6
[M]+	484.12145	209.1
[M]-	484.12255	209.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.12928

196.9

[M+Na]+

507.11122

207.7

[M-H]-

483.11472

197.2

[M+NH4]+

502.15582

197.2

[M+K]+

523.08516

200.3

[M+H-H2O]+

467.11926

186.6

[M+HCOO]-

529.12020

211.0

[M+CH3COO]-

543.13585

232.1

[M+Na-2H]-

505.09667

195.6

[M]+

484.12145

209.1

[M]-

484.12255

209.1

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

Histidyl-adenosine monophosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe