PubChemLite - Cimp (C10H11N4O7P)

Structural Information

Molecular Formula

SMILES

C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CNC4=O)O)OP(=O)(O1)O

InChI

InChI=1S/C10H11N4O7P/c15-6-7-4(1-19-22(17,18)21-7)20-10(6)14-3-13-5-8(14)11-2-12-9(5)16/h2-4,6-7,10,15H,1H2,(H,17,18)(H,11,12,16)/t4-,6-,7-,10-/m1/s1

InChIKey

DMJWGQPYNRPLGA-KQYNXXCUSA-N

Compound name

9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1H-purin-6-one

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]+	331.04381	167.6
[M+Na]+	353.02575	177.6
[M-H]-	329.02925	169.2
[M+NH4]+	348.07035	177.6
[M+K]+	368.99969	177.8
[M+H-H2O]+	313.03379	158.5
[M+HCOO]-	375.03473	183.2
[M+CH3COO]-	389.05038	177.7
[M+Na-2H]-	351.01120	168.1
[M]+	330.03598	169.7
[M]-	330.03708	169.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

331.04381

167.6

[M+Na]+

353.02575

177.6

[M-H]-

329.02925

169.2

[M+NH4]+

348.07035

177.6

[M+K]+

368.99969

177.8

[M+H-H2O]+

313.03379

158.5

[M+HCOO]-

375.03473

183.2

[M+CH3COO]-

389.05038

177.7

[M+Na-2H]-

351.01120

168.1

[M]+

330.03598

169.7

[M]-

330.03708

169.7

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

Cimp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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