PubChemLite - Schembl7151031 (C26H23N3O7)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)NCC4=CC(=C(C=C4)O)O

InChI

InChI=1S/C26H23N3O7/c30-16-7-4-14(5-8-16)10-18(25(35)27-13-15-6-9-20(31)23(34)11-15)29-26(36)19-12-22(33)17-2-1-3-21(32)24(17)28-19/h1-9,11-12,18,30-32,34H,10,13H2,(H,27,35)(H,28,33)(H,29,36)/t18-/m0/s1

InChIKey

VRJDKRQCSYCWOD-SFHVURJKSA-N

Compound name

N-[(2S)-1-[(3,4-dihydroxyphenyl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-8-hydroxy-4-oxo-1H-quinoline-2-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]+	490.16088	211.3
[M+Na]+	512.14282	214.5
[M-H]-	488.14632	214.4
[M+NH4]+	507.18742	213.1
[M+K]+	528.11676	209.9
[M+H-H2O]+	472.15086	200.9
[M+HCOO]-	534.15180	224.0
[M+CH3COO]-	548.16745	237.5
[M+Na-2H]-	510.12827	211.4
[M]+	489.15305	209.1
[M]-	489.15415	209.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.16088

211.3

[M+Na]+

512.14282

214.5

[M-H]-

488.14632

214.4

[M+NH4]+

507.18742

213.1

[M+K]+

528.11676

209.9

[M+H-H2O]+

472.15086

200.9

[M+HCOO]-

534.15180

224.0

[M+CH3COO]-

548.16745

237.5

[M+Na-2H]-

510.12827

211.4

[M]+

489.15305

209.1

[M]-

489.15415

209.1

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

Schembl7151031

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe