PubChemLite - Wt-161 (C27H30N4O3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC=C(C=C3)/C=N/NC(=O)CCCCCCC(=O)NO

InChI

InChI=1S/C27H30N4O3/c32-26(15-9-1-2-10-16-27(33)30-34)29-28-21-22-17-19-25(20-18-22)31(23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-8,11-14,17-21,34H,1-2,9-10,15-16H2,(H,29,32)(H,30,33)/b28-21+

InChIKey

KXWWYFKVBFUVIZ-SGWCAAJKSA-N

Compound name

N'-hydroxy-N-[(E)-[4-(N-phenylanilino)phenyl]methylideneamino]octanediamide

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]+	459.23906	216.1
[M+Na]+	481.22100	225.5
[M+NH4]+	476.26560	220.9
[M+K]+	497.19494	217.5
[M-H]-	457.22450	223.1
[M+Na-2H]-	479.20645	224.7
[M]+	458.23123	219.0
[M]-	458.23233	219.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.23906

216.1

[M+Na]+

481.22100

225.5

[M+NH4]+

476.26560

220.9

[M+K]+

497.19494

217.5

[M-H]-

457.22450

223.1

[M+Na-2H]-

479.20645

224.7

[M]+

458.23123

219.0

[M]-

458.23233

219.0

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

Wt-161

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe