PubChemLite - Nsc677212 (C28H22N4O6)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)CNC(=O)/C(=C/C2=CC(=C(C=C2)O)O)/C#N)CNC(=O)/C(=C/C3=CC(=C(C=C3)O)O)/C#N

InChI

InChI=1S/C28H22N4O6/c29-13-21(9-17-4-6-23(33)25(35)11-17)27(37)31-15-19-2-1-3-20(8-19)16-32-28(38)22(14-30)10-18-5-7-24(34)26(36)12-18/h1-12,33-36H,15-16H2,(H,31,37)(H,32,38)/b21-9+,22-10+

InChIKey

GMDJBNDWRYPPBA-VGENTYGXSA-N

Compound name

(E)-2-cyano-N-[[3-[[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]methyl]phenyl]methyl]-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]+	511.16121	234.5
[M+Na]+	533.14315	239.8
[M-H]-	509.14665	235.6
[M+NH4]+	528.18775	235.1
[M+K]+	549.11709	233.3
[M+H-H2O]+	493.15119	216.8
[M+HCOO]-	555.15213	240.1
[M+CH3COO]-	569.16778	252.5
[M+Na-2H]-	531.12860	226.8
[M]+	510.15338	223.1
[M]-	510.15448	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.16121

234.5

[M+Na]+

533.14315

239.8

[M-H]-

509.14665

235.6

[M+NH4]+

528.18775

235.1

[M+K]+

549.11709

233.3

[M+H-H2O]+

493.15119

216.8

[M+HCOO]-

555.15213

240.1

[M+CH3COO]-

569.16778

252.5

[M+Na-2H]-

531.12860

226.8

[M]+

510.15338

223.1

[M]-

510.15448

223.1

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

Nsc677212

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe