PubChemLite - Tyrphostin ag 537 (C23H20N4O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H20N4O6/c24-12-16(8-14-2-4-18(28)20(30)10-14)22(32)26-6-1-7-27-23(33)17(13-25)9-15-3-5-19(29)21(31)11-15/h2-5,8-11,28-31H,1,6-7H2,(H,26,32)(H,27,33)/b16-8+,17-9+

InChIKey

ZHOKHSGWBNPFQU-GONBZBRSSA-N

Compound name

(E)-2-cyano-N-[3-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propyl]-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]+	449.14556	217.6
[M+Na]+	471.12750	222.8
[M-H]-	447.13100	217.7
[M+NH4]+	466.17210	220.3
[M+K]+	487.10144	218.3
[M+H-H2O]+	431.13554	200.8
[M+HCOO]-	493.13648	223.9
[M+CH3COO]-	507.15213	244.7
[M+Na-2H]-	469.11295	210.9
[M]+	448.13773	206.8
[M]-	448.13883	206.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.14556

217.6

[M+Na]+

471.12750

222.8

[M-H]-

447.13100

217.7

[M+NH4]+

466.17210

220.3

[M+K]+

487.10144

218.3

[M+H-H2O]+

431.13554

200.8

[M+HCOO]-

493.13648

223.9

[M+CH3COO]-

507.15213

244.7

[M+Na-2H]-

469.11295

210.9

[M]+

448.13773

206.8

[M]-

448.13883

206.8

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

Tyrphostin ag 537

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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