PubChemLite - Nsc677214 (C26H25N5O6)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCNC(=O)/C(=C/C2=CC(=C(C=C2)O)O)/C#N)C(=O)/C(=C/C3=CC(=C(C=C3)O)O)/C#N

InChI

InChI=1S/C26H25N5O6/c27-15-19(11-17-1-3-21(32)23(34)13-17)25(36)29-5-6-30-7-9-31(10-8-30)26(37)20(16-28)12-18-2-4-22(33)24(35)14-18/h1-4,11-14,32-35H,5-10H2,(H,29,36)/b19-11+,20-12+

InChIKey

VUEAWOKXEQLRJW-AYKLPDECSA-N

Compound name

(E)-2-cyano-N-[2-[4-[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]-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]+	504.18776	219.2
[M+Na]+	526.16970	223.1
[M-H]-	502.17320	217.9
[M+NH4]+	521.21430	218.2
[M+K]+	542.14364	217.2
[M+H-H2O]+	486.17774	200.9
[M+HCOO]-	548.17868	220.3
[M+CH3COO]-	562.19433	249.6
[M+Na-2H]-	524.15515	211.7
[M]+	503.17993	206.0
[M]-	503.18103	206.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.18776

219.2

[M+Na]+

526.16970

223.1

[M-H]-

502.17320

217.9

[M+NH4]+

521.21430

218.2

[M+K]+

542.14364

217.2

[M+H-H2O]+

486.17774

200.9

[M+HCOO]-

548.17868

220.3

[M+CH3COO]-

562.19433

249.6

[M+Na-2H]-

524.15515

211.7

[M]+

503.17993

206.0

[M]-

503.18103

206.0

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

Nsc677214

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe