PubChemLite - Schembl6672970 (C26H25ClN2O5)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)CN1C=C(C(=O)C2=C1C=CC(=C2)C#CCO)C(=O)NCC3=CC=C(C=C3)Cl

InChI

InChI=1S/C26H25ClN2O5/c1-26(2,3)34-23(31)16-29-15-21(25(33)28-14-18-6-9-19(27)10-7-18)24(32)20-13-17(5-4-12-30)8-11-22(20)29/h6-11,13,15,30H,12,14,16H2,1-3H3,(H,28,33)

InChIKey

HGEYANOKWQTQPZ-UHFFFAOYSA-N

Compound name

tert-butyl 2-[3-[(4-chlorophenyl)methylcarbamoyl]-6-(3-hydroxyprop-1-ynyl)-4-oxoquinolin-1-yl]acetate

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]+	481.15248	221.3
[M+Na]+	503.13442	230.6
[M-H]-	479.13792	223.3
[M+NH4]+	498.17902	227.4
[M+K]+	519.10836	222.0
[M+H-H2O]+	463.14246	206.8
[M+HCOO]-	525.14340	227.7
[M+CH3COO]-	539.15905	238.2
[M+Na-2H]-	501.11987	219.4
[M]+	480.14465	220.9
[M]-	480.14575	220.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.15248

221.3

[M+Na]+

503.13442

230.6

[M-H]-

479.13792

223.3

[M+NH4]+

498.17902

227.4

[M+K]+

519.10836

222.0

[M+H-H2O]+

463.14246

206.8

[M+HCOO]-

525.14340

227.7

[M+CH3COO]-

539.15905

238.2

[M+Na-2H]-

501.11987

219.4

[M]+

480.14465

220.9

[M]-

480.14575

220.9

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

Schembl6672970

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe