PubChemLite - 764655-77-8 (C29H25N3O6)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1NC(=O)C(=O)N/N=C/C2=C(C=CC3=CC=CC=C32)OC(=O)C4=CC(=C(C=C4)OC)OC

InChI

InChI=1S/C29H25N3O6/c1-18-8-4-7-11-23(18)31-27(33)28(34)32-30-17-22-21-10-6-5-9-19(21)12-14-24(22)38-29(35)20-13-15-25(36-2)26(16-20)37-3/h4-17H,1-3H3,(H,31,33)(H,32,34)/b30-17+

InChIKey

RGXOEYPEHSLFEP-OCSSWDANSA-N

Compound name

[1-[(E)-[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate

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]+	512.18163	222.9
[M+Na]+	534.16357	226.4
[M-H]-	510.16707	234.1
[M+NH4]+	529.20817	228.7
[M+K]+	550.13751	224.1
[M+H-H2O]+	494.17161	210.3
[M+HCOO]-	556.17255	245.7
[M+CH3COO]-	570.18820	253.4
[M+Na-2H]-	532.14902	224.2
[M]+	511.17380	227.7
[M]-	511.17490	227.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.18163

222.9

[M+Na]+

534.16357

226.4

[M-H]-

510.16707

234.1

[M+NH4]+

529.20817

228.7

[M+K]+

550.13751

224.1

[M+H-H2O]+

494.17161

210.3

[M+HCOO]-

556.17255

245.7

[M+CH3COO]-

570.18820

253.4

[M+Na-2H]-

532.14902

224.2

[M]+

511.17380

227.7

[M]-

511.17490

227.7

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

764655-77-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe