PubChemLite - 117627-20-0 (C11H17BrN3O8P)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](O[C@H]1N2C=C(C(NC2=O)N)Br)COP(=O)(CC(=O)O)O)O

InChI

InChI=1S/C11H17BrN3O8P/c12-5-2-15(11(19)14-10(5)13)8-1-6(16)7(23-8)3-22-24(20,21)4-9(17)18/h2,6-8,10,16H,1,3-4,13H2,(H,14,19)(H,17,18)(H,20,21)/t6-,7+,8+,10?/m0/s1

InChIKey

OFNQBAYNUJZFDD-ZYPUDGPYSA-N

Compound name

2-[[(2R,3S,5R)-5-(6-amino-5-bromo-2-oxo-1,6-dihydropyrimidin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]acetic 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]+	430.00093	190.8
[M+Na]+	451.98287	196.7
[M-H]-	427.98637	190.9
[M+NH4]+	447.02747	198.9
[M+K]+	467.95681	187.1
[M+H-H2O]+	411.99091	186.4
[M+HCOO]-	473.99185	203.3
[M+CH3COO]-	488.00750	214.3
[M+Na-2H]-	449.96832	187.4
[M]+	428.99310	205.2
[M]-	428.99420	205.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.00093

190.8

[M+Na]+

451.98287

196.7

[M-H]-

427.98637

190.9

[M+NH4]+

447.02747

198.9

[M+K]+

467.95681

187.1

[M+H-H2O]+

411.99091

186.4

[M+HCOO]-

473.99185

203.3

[M+CH3COO]-

488.00750

214.3

[M+Na-2H]-

449.96832

187.4

[M]+

428.99310

205.2

[M]-

428.99420

205.2

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

117627-20-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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