PubChemLite - Schembl6793752 (C31H35ClN4O4)

Structural Information

Molecular Formula

SMILES

CN1C=C(C(=O)C2=CC(=CC(=C21)C#CCN3CCC[C@H]3CO)CN4CCOCC4)C(=O)NCC5=CC=C(C=C5)Cl

InChI

InChI=1S/C31H35ClN4O4/c1-34-20-28(31(39)33-18-22-6-8-25(32)9-7-22)30(38)27-17-23(19-35-12-14-40-15-13-35)16-24(29(27)34)4-2-10-36-11-3-5-26(36)21-37/h6-9,16-17,20,26,37H,3,5,10-15,18-19,21H2,1H3,(H,33,39)/t26-/m0/s1

InChIKey

OVZQONYEPMLPOM-SANMLTNESA-N

Compound name

N-[(4-chlorophenyl)methyl]-8-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-1-ynyl]-1-methyl-6-(morpholin-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]+	563.24198	235.5
[M+Na]+	585.22392	241.9
[M-H]-	561.22742	238.3
[M+NH4]+	580.26852	235.2
[M+K]+	601.19786	230.4
[M+H-H2O]+	545.23196	216.7
[M+HCOO]-	607.23290	235.0
[M+CH3COO]-	621.24855	237.3
[M+Na-2H]-	583.20937	227.7
[M]+	562.23415	228.6
[M]-	562.23525	228.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.24198

235.5

[M+Na]+

585.22392

241.9

[M-H]-

561.22742

238.3

[M+NH4]+

580.26852

235.2

[M+K]+

601.19786

230.4

[M+H-H2O]+

545.23196

216.7

[M+HCOO]-

607.23290

235.0

[M+CH3COO]-

621.24855

237.3

[M+Na-2H]-

583.20937

227.7

[M]+

562.23415

228.6

[M]-

562.23525

228.6

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

Schembl6793752

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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