PubChemLite - F420-0(3-) (C19H22N3O12P)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)O)OP(=O)(O)OC[C@H]([C@H]([C@H](CN1C2=CC(=O)C=CC2=CC3=C1NC(=O)NC3=O)O)O)O

InChI

InChI=1S/C19H22N3O12P/c1-8(18(28)29)34-35(31,32)33-7-14(25)15(26)13(24)6-22-12-5-10(23)3-2-9(12)4-11-16(22)20-19(30)21-17(11)27/h2-5,8,13-15,24-26H,6-7H2,1H3,(H,28,29)(H,31,32)(H2,20,21,27,30)/t8-,13-,14+,15-/m0/s1

InChIKey

SSDSANQMNUWVJR-GQPBWUKJSA-N

Compound name

(2S)-2-[hydroxy-[(2R,3S,4S)-2,3,4-trihydroxy-5-(2,4,8-trioxo-1H-pyrimido[4,5-b]quinolin-10-yl)pentoxy]phosphoryl]oxypropanoic 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]+	516.10138	204.3
[M+Na]+	538.08332	206.0
[M-H]-	514.08682	195.9
[M+NH4]+	533.12792	202.7
[M+K]+	554.05726	207.0
[M+H-H2O]+	498.09136	194.4
[M+HCOO]-	560.09230	211.1
[M+CH3COO]-	574.10795	233.4
[M+Na-2H]-	536.06877	209.5
[M]+	515.09355	211.0
[M]-	515.09465	211.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.10138

204.3

[M+Na]+

538.08332

206.0

[M-H]-

514.08682

195.9

[M+NH4]+

533.12792

202.7

[M+K]+

554.05726

207.0

[M+H-H2O]+

498.09136

194.4

[M+HCOO]-

560.09230

211.1

[M+CH3COO]-

574.10795

233.4

[M+Na-2H]-

536.06877

209.5

[M]+

515.09355

211.0

[M]-

515.09465

211.0

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

F420-0(3-)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe