PubChemLite - Dtxsid80922478 (C12H18BrN2O9P)

Structural Information

Molecular Formula

SMILES

C1=C(C(NC(=O)C1[C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)(CC(=O)O)O)O)O)N)Br

InChI

InChI=1S/C12H18BrN2O9P/c13-5-1-4(12(20)15-11(5)14)10-9(19)8(18)6(24-10)2-23-25(21,22)3-7(16)17/h1,4,6,8-11,18-19H,2-3,14H2,(H,15,20)(H,16,17)(H,21,22)/t4?,6-,8-,9+,10+,11?/m1/s1

InChIKey

NWJCOJSBNJRWJQ-MZYLLPMKSA-N

Compound name

2-[[(2R,3S,4S,5S)-5-(2-amino-3-bromo-6-oxo-2,5-dihydro-1H-pyridin-5-yl)-3,4-dihydroxyoxolan-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]+	445.00060	194.9
[M+Na]+	466.98254	200.3
[M-H]-	442.98604	194.8
[M+NH4]+	462.02714	203.0
[M+K]+	482.95648	190.7
[M+H-H2O]+	426.99058	190.9
[M+HCOO]-	488.99152	206.7
[M+CH3COO]-	503.00717	216.5
[M+Na-2H]-	464.96799	190.4
[M]+	443.99277	209.0
[M]-	443.99387	209.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.00060

194.9

[M+Na]+

466.98254

200.3

[M-H]-

442.98604

194.8

[M+NH4]+

462.02714

203.0

[M+K]+

482.95648

190.7

[M+H-H2O]+

426.99058

190.9

[M+HCOO]-

488.99152

206.7

[M+CH3COO]-

503.00717

216.5

[M+Na-2H]-

464.96799

190.4

[M]+

443.99277

209.0

[M]-

443.99387

209.0

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

Dtxsid80922478

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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