PubChemLite - Chembl345252 (C25H19N4O9P)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=CC(=O)C2=C(C1=O)N=C(C=C2)C3=C4C(=CC(=N3)C(=O)OCCOP(=O)(O)O)C5=CC=CC=C5N4

InChI

InChI=1S/C25H19N4O9P/c1-12(30)26-18-11-20(31)14-6-7-17(28-22(14)24(18)32)23-21-15(13-4-2-3-5-16(13)27-21)10-19(29-23)25(33)37-8-9-38-39(34,35)36/h2-7,10-11,27H,8-9H2,1H3,(H,26,30)(H2,34,35,36)

InChIKey

BFGRMWGXTDXSJE-UHFFFAOYSA-N

Compound name

2-phosphonooxyethyl 1-(7-acetamido-5,8-dioxoquinolin-2-yl)-9H-pyrido[3,4-b]indole-3-carboxylate

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]+	551.09628	220.4
[M+Na]+	573.07822	225.2
[M-H]-	549.08172	221.9
[M+NH4]+	568.12282	222.5
[M+K]+	589.05216	223.2
[M+H-H2O]+	533.08626	208.2
[M+HCOO]-	595.08720	235.4
[M+CH3COO]-	609.10285	248.4
[M+Na-2H]-	571.06367	221.2
[M]+	550.08845	225.0
[M]-	550.08955	225.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.09628

220.4

[M+Na]+

573.07822

225.2

[M-H]-

549.08172

221.9

[M+NH4]+

568.12282

222.5

[M+K]+

589.05216

223.2

[M+H-H2O]+

533.08626

208.2

[M+HCOO]-

595.08720

235.4

[M+CH3COO]-

609.10285

248.4

[M+Na-2H]-

571.06367

221.2

[M]+

550.08845

225.0

[M]-

550.08955

225.0

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

Chembl345252

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe