PubChemLite - Nsc676488 (C24H22N4O8)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C(=C1O)O)O)/C=C(/C(=O)NCCCCNC(=O)/C(=C/C2=CC(=C(C(=C2)O)O)O)/C#N)\C#N

InChI

InChI=1S/C24H22N4O8/c25-11-15(5-13-7-17(29)21(33)18(30)8-13)23(35)27-3-1-2-4-28-24(36)16(12-26)6-14-9-19(31)22(34)20(32)10-14/h5-10,29-34H,1-4H2,(H,27,35)(H,28,36)/b15-5+,16-6+

InChIKey

ZJGWOFFIHTYMCZ-IAGONARPSA-N

Compound name

(E)-2-cyano-N-[4-[[(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]butyl]-3-(3,4,5-trihydroxyphenyl)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]+	495.15105	223.9
[M+Na]+	517.13299	228.5
[M-H]-	493.13649	222.8
[M+NH4]+	512.17759	224.7
[M+K]+	533.10693	225.5
[M+H-H2O]+	477.14103	207.6
[M+HCOO]-	539.14197	228.3
[M+CH3COO]-	553.15762	249.3
[M+Na-2H]-	515.11844	215.7
[M]+	494.14322	213.4
[M]-	494.14432	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.15105

223.9

[M+Na]+

517.13299

228.5

[M-H]-

493.13649

222.8

[M+NH4]+

512.17759

224.7

[M+K]+

533.10693

225.5

[M+H-H2O]+

477.14103

207.6

[M+HCOO]-

539.14197

228.3

[M+CH3COO]-

553.15762

249.3

[M+Na-2H]-

515.11844

215.7

[M]+

494.14322

213.4

[M]-

494.14432

213.4

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

Nsc676488

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe