PubChemLite - Chembl153896 (C29H26N4O5)

Structural Information

Molecular Formula

SMILES

CCCCOC(=O)C1=NC(=C2C(=C1)C3=CC=CC=C3N2)C4=NC5=C(C=C4)C(=O)C=C(C5=O)NC(=O)CCC

InChI

InChI=1S/C29H26N4O5/c1-3-5-13-38-29(37)22-14-18-16-9-6-7-10-19(16)31-25(18)27(33-22)20-12-11-17-23(34)15-21(28(36)26(17)32-20)30-24(35)8-4-2/h6-7,9-12,14-15,31H,3-5,8,13H2,1-2H3,(H,30,35)

InChIKey

FIKQNFMTYWMOLJ-UHFFFAOYSA-N

Compound name

butyl 1-[7-(butanoylamino)-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]+	511.19758	225.1
[M+Na]+	533.17952	232.2
[M-H]-	509.18302	229.5
[M+NH4]+	528.22412	230.6
[M+K]+	549.15346	225.2
[M+H-H2O]+	493.18756	213.6
[M+HCOO]-	555.18850	238.3
[M+CH3COO]-	569.20415	231.1
[M+Na-2H]-	531.16497	224.9
[M]+	510.18975	230.3
[M]-	510.19085	230.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.19758

225.1

[M+Na]+

533.17952

232.2

[M-H]-

509.18302

229.5

[M+NH4]+

528.22412

230.6

[M+K]+

549.15346

225.2

[M+H-H2O]+

493.18756

213.6

[M+HCOO]-

555.18850

238.3

[M+CH3COO]-

569.20415

231.1

[M+Na-2H]-

531.16497

224.9

[M]+

510.18975

230.3

[M]-

510.19085

230.3

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

Chembl153896

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe