CID 475567

[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

Molecular Formula
C38H21Br8NO7
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

compound 2d structure
1
Annotation Hits

1
References

7
Patents

1234.4785 Da
Monoisotopic Mass

12.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.