PubChemLite - Schembl4125773 (C28H23BrN4O2)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=N3)C(=O)O)N=C2C4=CC5=C(C=C4)N=C(C=C5)C6=CC=CC=C6Br

InChI

InChI=1S/C28H23BrN4O2/c29-22-9-5-4-8-21(22)24-13-10-17-14-18(11-12-23(17)31-24)26-32-25-15-19(28(34)35)16-30-27(25)33(26)20-6-2-1-3-7-20/h4-5,8-16,20H,1-3,6-7H2,(H,34,35)

InChIKey

ONVRQVWLJQSBQD-UHFFFAOYSA-N

Compound name

2-[2-(2-bromophenyl)quinolin-6-yl]-3-cyclohexylimidazo[4,5-b]pyridine-6-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]+	527.10774	221.7
[M+Na]+	549.08968	230.4
[M-H]-	525.09318	231.5
[M+NH4]+	544.13428	228.0
[M+K]+	565.06362	216.5
[M+H-H2O]+	509.09772	216.1
[M+HCOO]-	571.09866	231.1
[M+CH3COO]-	585.11431	229.1
[M+Na-2H]-	547.07513	222.0
[M]+	526.09991	237.2
[M]-	526.10101	237.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.10774

221.7

[M+Na]+

549.08968

230.4

[M-H]-

525.09318

231.5

[M+NH4]+

544.13428

228.0

[M+K]+

565.06362

216.5

[M+H-H2O]+

509.09772

216.1

[M+HCOO]-

571.09866

231.1

[M+CH3COO]-

585.11431

229.1

[M+Na-2H]-

547.07513

222.0

[M]+

526.09991

237.2

[M]-

526.10101

237.2

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

Schembl4125773

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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