PubChemLite - 107811-78-9 (C11H14BrN2O9P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C11H14BrN2O9P/c12-5-2-14(11(19)13-10(5)18)8-1-6(15)7(23-8)3-22-24(20,21)4-9(16)17/h2,6-8,15H,1,3-4H2,(H,16,17)(H,20,21)(H,13,18,19)/t6-,7+,8+/m0/s1

InChIKey

GKOHJLFOMVUMNR-XLPZGREQSA-N

Compound name

2-[[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-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]+	428.96932	184.7
[M+Na]+	450.95126	193.4
[M-H]-	426.95476	186.3
[M+NH4]+	445.99586	193.6
[M+K]+	466.92520	184.3
[M+H-H2O]+	410.95930	181.0
[M+HCOO]-	472.96024	200.0
[M+CH3COO]-	486.97589	210.3
[M+Na-2H]-	448.93671	183.8
[M]+	427.96149	204.2
[M]-	427.96259	204.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.96932

184.7

[M+Na]+

450.95126

193.4

[M-H]-

426.95476

186.3

[M+NH4]+

445.99586

193.6

[M+K]+

466.92520

184.3

[M+H-H2O]+

410.95930

181.0

[M+HCOO]-

472.96024

200.0

[M+CH3COO]-

486.97589

210.3

[M+Na-2H]-

448.93671

183.8

[M]+

427.96149

204.2

[M]-

427.96259

204.2

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

107811-78-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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