Aica ribonucleotide (C9H15N4O8P)

Structural Information

Molecular Formula

SMILES

C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)C(=O)N

InChI

InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1

InChIKey

NOTGFIUVDGNKRI-UUOKFMHZSA-N

Compound name

[(2R,3S,4R,5R)-5-(5-amino-4-carbamoylimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen 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]+	339.070016	168.2
[M+Na]+	361.051958	172.7
[M-H]-	337.055464	167.0
[M+NH4]+	356.096563	177.5
[M+K]+	377.025898	173.4
[M+H-H2O]+	321.060000	159.6
[M+HCOO]-	383.060941	187.8
[M+CH3COO]-	397.076591	205.5
[M+Na-2H]-	359.037406	165.1
[M]+	338.06219142	166.2
[M]-	338.06328858	166.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

339.070016

168.2

[M+Na]+

361.051958

172.7

[M-H]-

337.055464

167.0

[M+NH4]+

356.096563

177.5

[M+K]+

377.025898

173.4

[M+H-H2O]+

321.060000

159.6

[M+HCOO]-

383.060941

187.8

[M+CH3COO]-

397.076591

205.5

[M+Na-2H]-

359.037406

165.1

[M]+

338.06219142

166.2

[M]-

338.06328858

166.2

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

Aica ribonucleotide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe