PubChemLite - Bis-t-23 (C23H20N4O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H20N4O8/c24-10-14(4-12-6-16(28)20(32)17(29)7-12)22(34)26-2-1-3-27-23(35)15(11-25)5-13-8-18(30)21(33)19(31)9-13/h4-9,28-33H,1-3H2,(H,26,34)(H,27,35)/b14-4+,15-5+

InChIKey

AAPVOSBVTLGGOU-VHUAAIQRSA-N

Compound name

(E)-2-cyano-N-[3-[[(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]propyl]-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]+	481.13538	221.7
[M+Na]+	503.11732	226.5
[M-H]-	479.12082	220.6
[M+NH4]+	498.16192	222.8
[M+K]+	519.09126	223.6
[M+H-H2O]+	463.12536	205.4
[M+HCOO]-	525.12630	226.2
[M+CH3COO]-	539.14195	247.5
[M+Na-2H]-	501.10277	213.6
[M]+	480.12755	210.9
[M]-	480.12865	210.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.13538

221.7

[M+Na]+

503.11732

226.5

[M-H]-

479.12082

220.6

[M+NH4]+

498.16192

222.8

[M+K]+

519.09126

223.6

[M+H-H2O]+

463.12536

205.4

[M+HCOO]-

525.12630

226.2

[M+CH3COO]-

539.14195

247.5

[M+Na-2H]-

501.10277

213.6

[M]+

480.12755

210.9

[M]-

480.12865

210.9

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

Bis-t-23

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe