CID 23656760

Iso-iantheran a

Structural Information

Molecular Formula
C32H18Br4O12S2
SMILES
C1=CC(=C(C=C1C2=CC3=C(O2)C(=CC(=C3)/C=C(\OS(=O)(=O)O)/C(=C/C4=CC5=C(OC(=C5)C6=CC(=C(C=C6)O)Br)C(=C4)Br)/OS(=O)(=O)O)Br)Br)O
InChI
InChI=1S/C32H18Br4O12S2/c33-21-11-17(1-3-25(21)37)27-13-19-5-15(7-23(35)31(19)45-27)9-29(47-49(39,40)41)30(48-50(42,43)44)10-16-6-20-14-28(46-32(20)24(36)8-16)18-2-4-26(38)22(34)12-18/h1-14,37-38H,(H,39,40,41)(H,42,43,44)/b29-9-,30-10-
InChIKey
RAEWHBLWLZOBTB-GRJUOOOMSA-N
Compound name
[(1Z,3Z)-1,4-bis[7-bromo-2-(3-bromo-4-hydroxyphenyl)-1-benzofuran-5-yl]-3-sulfooxybuta-1,3-dien-2-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

31
Patents

973.6973 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 974.70458 197.0
[M+Na]+ 996.68652 198.4
[M-H]- 972.69002 202.6
[M+NH4]+ 991.73112 199.0
[M+K]+ 1012.6605 192.9
[M+H-H2O]+ 956.69456 214.0
[M+HCOO]- 1018.6955 195.5
[M+CH3COO]- 1032.7112 261.6
[M+Na-2H]- 994.67197 300.3
[M]+ 973.69675 235.7
[M]- 973.69785 235.7
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.