PubChemLite - Nsc677216 (C28H20N2O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H20N2O8/c29-13-21(9-17-5-7-23(31)25(33)11-17)27(35)37-15-19-3-1-2-4-20(19)16-38-28(36)22(14-30)10-18-6-8-24(32)26(34)12-18/h1-12,31-34H,15-16H2/b21-9+,22-10+

InChIKey

QHJMAOAJSYLWMQ-VGENTYGXSA-N

Compound name

[2-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]phenyl]methyl (E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoate

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]+	513.12923	228.4
[M+Na]+	535.11117	235.0
[M-H]-	511.11467	229.9
[M+NH4]+	530.15577	229.4
[M+K]+	551.08511	228.6
[M+H-H2O]+	495.11921	210.9
[M+HCOO]-	557.12015	233.3
[M+CH3COO]-	571.13580	248.3
[M+Na-2H]-	533.09662	220.8
[M]+	512.12140	219.9
[M]-	512.12250	219.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.12923

228.4

[M+Na]+

535.11117

235.0

[M-H]-

511.11467

229.9

[M+NH4]+

530.15577

229.4

[M+K]+

551.08511

228.6

[M+H-H2O]+

495.11921

210.9

[M+HCOO]-

557.12015

233.3

[M+CH3COO]-

571.13580

248.3

[M+Na-2H]-

533.09662

220.8

[M]+

512.12140

219.9

[M]-

512.12250

219.9

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

Nsc677216

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe