PubChemLite - Clofarabind-5'-monophosphate (C10H12ClFN5O6P)

Structural Information

Molecular Formula

SMILES

C1=NC2=C(N=C(N=C2N1[C@@H]3[C@H]([C@H]([C@@H](O3)COP(=O)(O)O)O)F)Cl)N

InChI

InChI=1S/C10H12ClFN5O6P/c11-10-15-7(13)5-8(16-10)17(2-14-5)9-4(12)6(18)3(23-9)1-22-24(19,20)21/h2-4,6,9,18H,1H2,(H2,13,15,16)(H2,19,20,21)/t3-,4-,6-,9-/m0/s1

InChIKey

JEJRVFQHFJDNJN-CQOARYKOSA-N

Compound name

[(2S,3S,4S,5S)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-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]+	384.02706	177.7
[M+Na]+	406.00900	187.4
[M-H]-	382.01250	176.4
[M+NH4]+	401.05360	186.3
[M+K]+	421.98294	184.9
[M+H-H2O]+	366.01704	167.8
[M+HCOO]-	428.01798	191.3
[M+CH3COO]-	442.03363	210.9
[M+Na-2H]-	403.99445	176.1
[M]+	383.01923	180.5
[M]-	383.02033	180.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.02706

177.7

[M+Na]+

406.00900

187.4

[M-H]-

382.01250

176.4

[M+NH4]+

401.05360

186.3

[M+K]+

421.98294

184.9

[M+H-H2O]+

366.01704

167.8

[M+HCOO]-

428.01798

191.3

[M+CH3COO]-

442.03363

210.9

[M+Na-2H]-

403.99445

176.1

[M]+

383.01923

180.5

[M]-

383.02033

180.5

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

Clofarabind-5'-monophosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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