PubChemLite - Nsc677210 (C25H24N4O6)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1/C=C(/C(=O)NCCCCCNC(=O)/C(=C/C2=CC(=C(C=C2)O)O)/C#N)\C#N)O)O

InChI

InChI=1S/C25H24N4O6/c26-14-18(10-16-4-6-20(30)22(32)12-16)24(34)28-8-2-1-3-9-29-25(35)19(15-27)11-17-5-7-21(31)23(33)13-17/h4-7,10-13,30-33H,1-3,8-9H2,(H,28,34)(H,29,35)/b18-10+,19-11+

InChIKey

KVIXQTKOWBEGMT-XOBNHNQQSA-N

Compound name

(E)-2-cyano-N-[5-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]pentyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide

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]+	477.17688	222.3
[M+Na]+	499.15882	226.9
[M-H]-	475.16232	222.2
[M+NH4]+	494.20342	224.3
[M+K]+	515.13276	222.2
[M+H-H2O]+	459.16686	205.3
[M+HCOO]-	521.16780	228.2
[M+CH3COO]-	535.18345	248.4
[M+Na-2H]-	497.14427	215.0
[M]+	476.16905	211.9
[M]-	476.17015	211.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.17688

222.3

[M+Na]+

499.15882

226.9

[M-H]-

475.16232

222.2

[M+NH4]+

494.20342

224.3

[M+K]+

515.13276

222.2

[M+H-H2O]+

459.16686

205.3

[M+HCOO]-

521.16780

228.2

[M+CH3COO]-

535.18345

248.4

[M+Na-2H]-

497.14427

215.0

[M]+

476.16905

211.9

[M]-

476.17015

211.9

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

Nsc677210

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe