PubChemLite - Schembl6702162 (C24H27ClN2O6)

Structural Information

Molecular Formula

SMILES

CN1C=C(C(=O)C2=C1C(=CC(=C2)CCCO)OC(CO)CO)C(=O)NCC3=CC=C(C=C3)Cl

InChI

InChI=1S/C24H27ClN2O6/c1-27-12-20(24(32)26-11-15-4-6-17(25)7-5-15)23(31)19-9-16(3-2-8-28)10-21(22(19)27)33-18(13-29)14-30/h4-7,9-10,12,18,28-30H,2-3,8,11,13-14H2,1H3,(H,26,32)

InChIKey

RJXMKRXLGFQNGY-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-8-(1,3-dihydroxypropan-2-yloxy)-6-(3-hydroxypropyl)-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]+	475.16304	209.6
[M+Na]+	497.14498	215.9
[M-H]-	473.14848	212.0
[M+NH4]+	492.18958	216.0
[M+K]+	513.11892	210.1
[M+H-H2O]+	457.15302	201.1
[M+HCOO]-	519.15396	220.4
[M+CH3COO]-	533.16961	234.0
[M+Na-2H]-	495.13043	208.6
[M]+	474.15521	215.9
[M]-	474.15631	215.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.16304

209.6

[M+Na]+

497.14498

215.9

[M-H]-

473.14848

212.0

[M+NH4]+

492.18958

216.0

[M+K]+

513.11892

210.1

[M+H-H2O]+

457.15302

201.1

[M+HCOO]-

519.15396

220.4

[M+CH3COO]-

533.16961

234.0

[M+Na-2H]-

495.13043

208.6

[M]+

474.15521

215.9

[M]-

474.15631

215.9

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

Schembl6702162

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe