PubChemLite - Schembl6695845 (C27H24ClN3O3)

Structural Information

Molecular Formula

SMILES

CN1C=C(C(=O)C2=C1C=CC(=C2)CN3CCOC4=CC=CC=C43)C(=O)NCC5=CC=C(C=C5)Cl

InChI

InChI=1S/C27H24ClN3O3/c1-30-17-22(27(33)29-15-18-6-9-20(28)10-7-18)26(32)21-14-19(8-11-23(21)30)16-31-12-13-34-25-5-3-2-4-24(25)31/h2-11,14,17H,12-13,15-16H2,1H3,(H,29,33)

InChIKey

NOBJWCMXWDLHGD-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-6-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1-methyl-4-oxoquinoline-3-carboxamide

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]+	474.15788	216.5
[M+Na]+	496.13982	224.2
[M-H]-	472.14332	224.9
[M+NH4]+	491.18442	222.2
[M+K]+	512.11376	217.2
[M+H-H2O]+	456.14786	203.5
[M+HCOO]-	518.14880	226.2
[M+CH3COO]-	532.16445	223.6
[M+Na-2H]-	494.12527	218.8
[M]+	473.15005	219.3
[M]-	473.15115	219.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.15788

216.5

[M+Na]+

496.13982

224.2

[M-H]-

472.14332

224.9

[M+NH4]+

491.18442

222.2

[M+K]+

512.11376

217.2

[M+H-H2O]+

456.14786

203.5

[M+HCOO]-

518.14880

226.2

[M+CH3COO]-

532.16445

223.6

[M+Na-2H]-

494.12527

218.8

[M]+

473.15005

219.3

[M]-

473.15115

219.3

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

Schembl6695845

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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