PubChemLite - Schembl12215226 (C23H20N6O5)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCN(CC3)C4=NC=NC5=CC=CC=C54)C(=O)O

InChI

InChI=1S/C23H20N6O5/c1-34-16-11-25-19(23(32)33)18-17(16)14(10-24-18)20(30)22(31)29-8-6-28(7-9-29)21-13-4-2-3-5-15(13)26-12-27-21/h2-5,10-12,24H,6-9H2,1H3,(H,32,33)

InChIKey

UHPULYBBNXVVJQ-UHFFFAOYSA-N

Compound name

4-methoxy-3-[2-oxo-2-(4-quinazolin-4-ylpiperazin-1-yl)acetyl]-1H-pyrrolo[2,3-c]pyridine-7-carboxylic 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]+	461.15678	206.4
[M+Na]+	483.13872	212.5
[M-H]-	459.14222	208.1
[M+NH4]+	478.18332	207.6
[M+K]+	499.11266	206.0
[M+H-H2O]+	443.14676	194.0
[M+HCOO]-	505.14770	213.1
[M+CH3COO]-	519.16335	211.4
[M+Na-2H]-	481.12417	206.1
[M]+	460.14895	205.5
[M]-	460.15005	205.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.15678

206.4

[M+Na]+

483.13872

212.5

[M-H]-

459.14222

208.1

[M+NH4]+

478.18332

207.6

[M+K]+

499.11266

206.0

[M+H-H2O]+

443.14676

194.0

[M+HCOO]-

505.14770

213.1

[M+CH3COO]-

519.16335

211.4

[M+Na-2H]-

481.12417

206.1

[M]+

460.14895

205.5

[M]-

460.15005

205.5

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

Schembl12215226

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe