PubChemLite - Dimeric tyrphostin 10 (C28H28N4O6)

Structural Information

Molecular Formula

SMILES

C1CC(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/C28H28N4O6/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/h4-7,9-12,19-20,33-36H,1-3,8,15-16H2,(H,31,37)(H,32,38)/b21-9+,22-10+

InChIKey

YESNFWRNMLAXJB-VGENTYGXSA-N

Compound name

(E)-2-cyano-N-[[3-[[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]methyl]cyclohexyl]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]+	517.20815	230.2
[M+Na]+	539.19009	234.2
[M-H]-	515.19359	231.1
[M+NH4]+	534.23469	230.8
[M+K]+	555.16403	227.6
[M+H-H2O]+	499.19813	213.3
[M+HCOO]-	561.19907	233.5
[M+CH3COO]-	575.21472	253.4
[M+Na-2H]-	537.17554	221.6
[M]+	516.20032	216.7
[M]-	516.20142	216.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.20815

230.2

[M+Na]+

539.19009

234.2

[M-H]-

515.19359

231.1

[M+NH4]+

534.23469

230.8

[M+K]+

555.16403

227.6

[M+H-H2O]+

499.19813

213.3

[M+HCOO]-

561.19907

233.5

[M+CH3COO]-

575.21472

253.4

[M+Na-2H]-

537.17554

221.6

[M]+

516.20032

216.7

[M]-

516.20142

216.7

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

Dimeric tyrphostin 10

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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