PubChemLite - [5-(3,5-dibromo-4-hydroxybenzoyl)-3,4-bis(3,5-dibromo-4-hydroxyphenyl)-1-[2-(4-hydroxyphenyl)ethyl]pyrrol-2-yl]-(3,5-dibromo-4-hydroxyphenyl)methanone (C38H21Br8NO7)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CCN2C(=C(C(=C2C(=O)C3=CC(=C(C(=C3)Br)O)Br)C4=CC(=C(C(=C4)Br)O)Br)C5=CC(=C(C(=C5)Br)O)Br)C(=O)C6=CC(=C(C(=C6)Br)O)Br)O

InChI

InChI=1S/C38H21Br8NO7/c39-21-7-16(8-22(40)35(21)51)29-30(17-9-23(41)36(52)24(42)10-17)32(34(50)19-13-27(45)38(54)28(46)14-19)47(6-5-15-1-3-20(48)4-2-15)31(29)33(49)18-11-25(43)37(53)26(44)12-18/h1-4,7-14,48,51-54H,5-6H2

InChIKey

JVGHQJALYAGKAZ-UHFFFAOYSA-N

Compound name

[5-(3,5-dibromo-4-hydroxybenzoyl)-3,4-bis(3,5-dibromo-4-hydroxyphenyl)-1-[2-(4-hydroxyphenyl)ethyl]pyrrol-2-yl]-(3,5-dibromo-4-hydroxyphenyl)methanone

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]+	1235.4858	175.2
[M+Na]+	1257.4677	183.9
[M-H]-	1233.4712	178.4
[M+NH4]+	1252.5123	178.3
[M+K]+	1273.4417	176.7
[M+H-H2O]+	1217.4758	180.6
[M+HCOO]-	1279.4767	176.7
[M+CH3COO]-	1293.4924	175.6
[M+Na-2H]-	1255.4532	172.3
[M]+	1234.4780	181.9
[M]-	1234.4790	181.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1235.4858

175.2

[M+Na]+

1257.4677

183.9

[M-H]-

1233.4712

178.4

[M+NH4]+

1252.5123

178.3

[M+K]+

1273.4417

176.7

[M+H-H2O]+

1217.4758

180.6

[M+HCOO]-

1279.4767

176.7

[M+CH3COO]-

1293.4924

175.6

[M+Na-2H]-

1255.4532

172.3

[M]+

1234.4780

181.9

[M]-

1234.4790

181.9

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

[5-(3,5-dibromo-4-hydroxybenzoyl)-3,4-bis(3,5-dibromo-4-hydroxyphenyl)-1-[2-(4-hydroxyphenyl)ethyl]pyrrol-2-yl]-(3,5-dibromo-4-hydroxyphenyl)methanone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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