PubChemLite - Schembl6793502 (C28H29ClN2O4)

Structural Information

Molecular Formula

SMILES

CN1C=C(C(=O)C2=CC(=CC(=C21)C#CCCO)CC3CCOCC3)C(=O)NCC4=CC=C(C=C4)Cl

InChI

InChI=1S/C28H29ClN2O4/c1-31-18-25(28(34)30-17-20-5-7-23(29)8-6-20)27(33)24-16-21(14-19-9-12-35-13-10-19)15-22(26(24)31)4-2-3-11-32/h5-8,15-16,18-19,32H,3,9-14,17H2,1H3,(H,30,34)

InChIKey

LIMCXBXZXQIZJC-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-8-(4-hydroxybut-1-ynyl)-1-methyl-6-(oxan-4-ylmethyl)-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]+	493.18886	222.3
[M+Na]+	515.17080	230.8
[M-H]-	491.17430	226.1
[M+NH4]+	510.21540	226.3
[M+K]+	531.14474	220.3
[M+H-H2O]+	475.17884	206.0
[M+HCOO]-	537.17978	226.5
[M+CH3COO]-	551.19543	226.7
[M+Na-2H]-	513.15625	219.0
[M]+	492.18103	217.9
[M]-	492.18213	217.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.18886

222.3

[M+Na]+

515.17080

230.8

[M-H]-

491.17430

226.1

[M+NH4]+

510.21540

226.3

[M+K]+

531.14474

220.3

[M+H-H2O]+

475.17884

206.0

[M+HCOO]-

537.17978

226.5

[M+CH3COO]-

551.19543

226.7

[M+Na-2H]-

513.15625

219.0

[M]+

492.18103

217.9

[M]-

492.18213

217.9

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

Schembl6793502

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe