767314-01-2 (C31H29N3O6)

Structural Information

Molecular Formula

SMILES

CCCCOC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)/C=N/NC(=O)C(=O)NC3=CC=CC4=CC=CC=C43)OC

InChI

InChI=1S/C31H29N3O6/c1-3-4-18-39-24-15-13-23(14-16-24)31(37)40-27-17-12-21(19-28(27)38-2)20-32-34-30(36)29(35)33-26-11-7-9-22-8-5-6-10-25(22)26/h5-17,19-20H,3-4,18H2,1-2H3,(H,33,35)(H,34,36)/b32-20+

InChIKey

ZUQGWJNBYZEXNI-UZWMFBFFSA-N

Compound name

[2-methoxy-4-[(E)-[[2-(naphthalen-1-ylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate

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]+	540.212876	230.5
[M+Na]+	562.194818	232.2
[M-H]-	538.198324	240.8
[M+NH4]+	557.239423	234.7
[M+K]+	578.168758	229.3
[M+H-H2O]+	522.202860	217.4
[M+HCOO]-	584.203801	252.6
[M+CH3COO]-	598.219451	257.6
[M+Na-2H]-	560.180266	231.6
[M]+	539.20505142	235.4
[M]-	539.20614858	235.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.212876

230.5

[M+Na]+

562.194818

232.2

[M-H]-

538.198324

240.8

[M+NH4]+

557.239423

234.7

[M+K]+

578.168758

229.3

[M+H-H2O]+

522.202860

217.4

[M+HCOO]-

584.203801

252.6

[M+CH3COO]-

598.219451

257.6

[M+Na-2H]-

560.180266

231.6

[M]+

539.20505142

235.4

[M]-

539.20614858

235.4

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

767314-01-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe