PubChemLite - Nsc371835 (C27H28N2O6)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1O)CNCC(=O)O)/C(=C\2/C=C(C(=O)C(=C2)CNCC(=O)O)C)/C3=CC=CC=C3

InChI

InChI=1S/C27H28N2O6/c1-16-8-19(10-21(26(16)34)12-28-14-23(30)31)25(18-6-4-3-5-7-18)20-9-17(2)27(35)22(11-20)13-29-15-24(32)33/h3-11,28-29,34H,12-15H2,1-2H3,(H,30,31)(H,32,33)/b25-20-

InChIKey

MKZVCUQQCIHRTB-QQTULTPQSA-N

Compound name

2-[[(3Z)-3-[[3-[(carboxymethylamino)methyl]-4-hydroxy-5-methylphenyl]-phenylmethylidene]-5-methyl-6-oxocyclohexa-1,4-dien-1-yl]methylamino]acetic acid

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]+	477.20201	214.5
[M+Na]+	499.18395	216.9
[M-H]-	475.18745	219.7
[M+NH4]+	494.22855	218.9
[M+K]+	515.15789	212.2
[M+H-H2O]+	459.19199	204.5
[M+HCOO]-	521.19293	230.4
[M+CH3COO]-	535.20858	240.7
[M+Na-2H]-	497.16940	209.8
[M]+	476.19418	213.3
[M]-	476.19528	213.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.20201

214.5

[M+Na]+

499.18395

216.9

[M-H]-

475.18745

219.7

[M+NH4]+

494.22855

218.9

[M+K]+

515.15789

212.2

[M+H-H2O]+

459.19199

204.5

[M+HCOO]-

521.19293

230.4

[M+CH3COO]-

535.20858

240.7

[M+Na-2H]-

497.16940

209.8

[M]+

476.19418

213.3

[M]-

476.19528

213.3

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

Nsc371835

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe