PubChemLite - 6-o-phosphoryl inosine monophosphate (C10H14N4O11P2)

Structural Information

Molecular Formula

SMILES

C1=NC2=C(C(=N1)OP(=O)(O)O)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O

InChI

InChI=1S/C10H14N4O11P2/c15-6-4(1-23-26(17,18)19)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)25-27(20,21)22/h2-4,6-7,10,15-16H,1H2,(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1

InChIKey

RXRZOKQPANIEDW-KQYNXXCUSA-N

Compound name

[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl] 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]+	429.02071	185.3
[M+Na]+	451.00265	189.1
[M-H]-	427.00615	180.3
[M+NH4]+	446.04725	188.6
[M+K]+	466.97659	191.8
[M+H-H2O]+	411.01069	174.3
[M+HCOO]-	473.01163	203.0
[M+CH3COO]-	487.02728	212.1
[M+Na-2H]-	448.98810	185.9
[M]+	428.01288	188.0
[M]-	428.01398	188.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.02071

185.3

[M+Na]+

451.00265

189.1

[M-H]-

427.00615

180.3

[M+NH4]+

446.04725

188.6

[M+K]+

466.97659

191.8

[M+H-H2O]+

411.01069

174.3

[M+HCOO]-

473.01163

203.0

[M+CH3COO]-

487.02728

212.1

[M+Na-2H]-

448.98810

185.9

[M]+

428.01288

188.0

[M]-

428.01398

188.0

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

6-o-phosphoryl inosine monophosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe