PubChemLite - 104532-12-9 (C11H15N6O7P)

Structural Information

Molecular Formula

SMILES

C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(C(=O)N)O)O)O)N

InChI

InChI=1S/C11H15N6O7P/c12-8-5-9(15-2-14-8)17(3-16-5)10-7(19)6(18)4(24-10)1-23-25(21,22)11(13)20/h2-4,6-7,10,18-19H,1H2,(H2,13,20)(H,21,22)(H2,12,14,15)/t4-,6-,7-,10-/m1/s1

InChIKey

WFMFZCMDIMBWNC-KQYNXXCUSA-N

Compound name

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-carbamoylphosphinic acid

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]+	375.08125	177.9
[M+Na]+	397.06319	184.0
[M-H]-	373.06669	177.2
[M+NH4]+	392.10779	184.7
[M+K]+	413.03713	183.9
[M+H-H2O]+	357.07123	168.0
[M+HCOO]-	419.07217	196.6
[M+CH3COO]-	433.08782	214.4
[M+Na-2H]-	395.04864	176.8
[M]+	374.07342	178.1
[M]-	374.07452	178.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.08125

177.9

[M+Na]+

397.06319

184.0

[M-H]-

373.06669

177.2

[M+NH4]+

392.10779

184.7

[M+K]+

413.03713

183.9

[M+H-H2O]+

357.07123

168.0

[M+HCOO]-

419.07217

196.6

[M+CH3COO]-

433.08782

214.4

[M+Na-2H]-

395.04864

176.8

[M]+

374.07342

178.1

[M]-

374.07452

178.1

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

104532-12-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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