PubChemLite - Jlgxasfuvmxdeg-yttgmzpusa-n (C41H36N4O7)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)NC(=O)C[C@@H](C(=O)NCCC4=CC(=C(C=C4)O)O)NC(=O)C5=CC(=O)C6=C(N5)C(=CC=C6)O

InChI

InChI=1S/C41H36N4O7/c46-33-20-19-26(23-36(33)49)21-22-42-39(51)32(44-40(52)31-24-35(48)30-17-10-18-34(47)38(30)43-31)25-37(50)45-41(27-11-4-1-5-12-27,28-13-6-2-7-14-28)29-15-8-3-9-16-29/h1-20,23-24,32,46-47,49H,21-22,25H2,(H,42,51)(H,43,48)(H,44,52)(H,45,50)/t32-/m0/s1

InChIKey

JLGXASFUVMXDEG-YTTGMZPUSA-N

Compound name

(2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[(8-hydroxy-4-oxo-1H-quinoline-2-carbonyl)amino]-N'-tritylbutanediamide

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]+	697.26568	251.2
[M+Na]+	719.24762	247.5
[M-H]-	695.25112	258.9
[M+NH4]+	714.29222	242.8
[M+K]+	735.22156	244.2
[M+H-H2O]+	679.25566	237.2
[M+HCOO]-	741.25660	260.4
[M+CH3COO]-	755.27225	277.8
[M+Na-2H]-	717.23307	253.0
[M]+	696.25785	246.8
[M]-	696.25895	246.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

697.26568

251.2

[M+Na]+

719.24762

247.5

[M-H]-

695.25112

258.9

[M+NH4]+

714.29222

242.8

[M+K]+

735.22156

244.2

[M+H-H2O]+

679.25566

237.2

[M+HCOO]-

741.25660

260.4

[M+CH3COO]-

755.27225

277.8

[M+Na-2H]-

717.23307

253.0

[M]+

696.25785

246.8

[M]-

696.25895

246.8

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

Jlgxasfuvmxdeg-yttgmzpusa-n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe