PubChemLite - Ethyl gossypol (C30H30O8)

Structural Information

Molecular Formula

SMILES

CCC1=C2C=C(C(=C(C2=C(C(=C1O)O)C(=O)C)O)C3=C(C4=C(C(=C(C(=C4C=C3C)CC)O)O)C(=O)C)O)C

InChI

InChI=1S/C30H30O8/c1-7-15-17-9-11(3)19(27(35)23(17)21(13(5)31)29(37)25(15)33)20-12(4)10-18-16(8-2)26(34)30(38)22(14(6)32)24(18)28(20)36/h9-10,33-38H,7-8H2,1-6H3

InChIKey

HJXAEEAJDDNYSQ-UHFFFAOYSA-N

Compound name

1-[7-(8-acetyl-5-ethyl-1,6,7-trihydroxy-3-methylnaphthalen-2-yl)-4-ethyl-2,3,8-trihydroxy-6-methylnaphthalen-1-yl]ethanone

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]+	519.20138	226.5
[M+Na]+	541.18332	235.9
[M-H]-	517.18682	229.4
[M+NH4]+	536.22792	231.8
[M+K]+	557.15726	232.5
[M+H-H2O]+	501.19136	218.2
[M+HCOO]-	563.19230	235.3
[M+CH3COO]-	577.20795	249.5
[M+Na-2H]-	539.16877	219.4
[M]+	518.19355	233.4
[M]-	518.19465	233.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.20138

226.5

[M+Na]+

541.18332

235.9

[M-H]-

517.18682

229.4

[M+NH4]+

536.22792

231.8

[M+K]+

557.15726

232.5

[M+H-H2O]+

501.19136

218.2

[M+HCOO]-

563.19230

235.3

[M+CH3COO]-

577.20795

249.5

[M+Na-2H]-

539.16877

219.4

[M]+

518.19355

233.4

[M]-

518.19465

233.4

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

Ethyl gossypol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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