PubChemLite - Mecam (C30H27N3O9)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C(=C1)O)O)C(=O)NCC2=CC(=CC(=C2)CNC(=O)C3=C(C(=CC=C3)O)O)CNC(=O)C4=C(C(=CC=C4)O)O

InChI

InChI=1S/C30H27N3O9/c34-22-7-1-4-19(25(22)37)28(40)31-13-16-10-17(14-32-29(41)20-5-2-8-23(35)26(20)38)12-18(11-16)15-33-30(42)21-6-3-9-24(36)27(21)39/h1-12,34-39H,13-15H2,(H,31,40)(H,32,41)(H,33,42)

InChIKey

GCTFIRZGPIUOAK-UHFFFAOYSA-N

Compound name

N-[[3,5-bis[[(2,3-dihydroxybenzoyl)amino]methyl]phenyl]methyl]-2,3-dihydroxybenzamide

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]+	574.18202	231.5
[M+Na]+	596.16396	232.2
[M-H]-	572.16746	236.7
[M+NH4]+	591.20856	229.0
[M+K]+	612.13790	230.1
[M+H-H2O]+	556.17200	219.7
[M+HCOO]-	618.17294	245.2
[M+CH3COO]-	632.18859	256.1
[M+Na-2H]-	594.14941	227.9
[M]+	573.17419	229.7
[M]-	573.17529	229.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

574.18202

231.5

[M+Na]+

596.16396

232.2

[M-H]-

572.16746

236.7

[M+NH4]+

591.20856

229.0

[M+K]+

612.13790

230.1

[M+H-H2O]+

556.17200

219.7

[M+HCOO]-

618.17294

245.2

[M+CH3COO]-

632.18859

256.1

[M+Na-2H]-

594.14941

227.9

[M]+

573.17419

229.7

[M]-

573.17529

229.7

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

Mecam

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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