PubChemLite - 6-hydro-1-methyladenosine-5'-monophosphate (C11H16N5O7P)

Structural Information

Molecular Formula

SMILES

CN1C=NC2=C(C1=N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O

InChI

InChI=1S/C11H16N5O7P/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(18)7(17)5(23-11)2-22-24(19,20)21/h3-5,7-8,11-12,17-18H,2H2,1H3,(H2,19,20,21)/t5-,7-,8-,11-/m1/s1

InChIKey

BKBYKEWNXKDACS-IOSLPCCCSA-N

Compound name

[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-imino-1-methylpurin-9-yl)oxolan-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]+	362.08602	177.9
[M+Na]+	384.06796	185.8
[M-H]-	360.07146	176.9
[M+NH4]+	379.11256	185.8
[M+K]+	400.04190	184.6
[M+H-H2O]+	344.07600	168.6
[M+HCOO]-	406.07694	196.1
[M+CH3COO]-	420.09259	208.0
[M+Na-2H]-	382.05341	177.4
[M]+	361.07819	179.9
[M]-	361.07929	179.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

362.08602

177.9

[M+Na]+

384.06796

185.8

[M-H]-

360.07146

176.9

[M+NH4]+

379.11256

185.8

[M+K]+

400.04190

184.6

[M+H-H2O]+

344.07600

168.6

[M+HCOO]-

406.07694

196.1

[M+CH3COO]-

420.09259

208.0

[M+Na-2H]-

382.05341

177.4

[M]+

361.07819

179.9

[M]-

361.07929

179.9

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

6-hydro-1-methyladenosine-5'-monophosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe