CID 23656758

8-carboxy-iso-iantheran a

Structural Information

Molecular Formula
C33H18Br4O14S2
SMILES
C1=CC(=C(C=C1C2=CC3=C(O2)C(=CC(=C3)/C=C(/C(=C/C4=CC5=C(C(=C4)Br)OC(=C5C(=O)O)C6=CC(=C(C=C6)O)Br)/OS(=O)(=O)O)\OS(=O)(=O)O)Br)Br)O
InChI
InChI=1S/C33H18Br4O14S2/c34-20-11-16(1-3-24(20)38)26-13-18-5-14(7-22(36)30(18)48-26)9-27(50-52(42,43)44)28(51-53(45,46)47)10-15-6-19-29(33(40)41)31(49-32(19)23(37)8-15)17-2-4-25(39)21(35)12-17/h1-13,38-39H,(H,40,41)(H,42,43,44)(H,45,46,47)/b27-9-,28-10-
InChIKey
YTOARXLWNJRSLP-WYFABWFGSA-N
Compound name
7-bromo-5-[(1Z,3Z)-4-[7-bromo-2-(3-bromo-4-hydroxyphenyl)-1-benzofuran-5-yl]-2,3-disulfooxybuta-1,3-dienyl]-2-(3-bromo-4-hydroxyphenyl)-1-benzofuran-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

35
Patents

1017.68713 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1018.6944 297.2
[M+Na]+ 1040.6763 301.2
[M-H]- 1016.6799 299.4
[M+NH4]+ 1035.7210 299.4
[M+K]+ 1056.6503 298.5
[M+H-H2O]+ 1000.6844 293.4
[M+HCOO]- 1062.6853 299.7
[M+CH3COO]- 1076.7010 300.6
[M+Na-2H]- 1038.6618 301.6
[M]+ 1017.6866 307.1
[M]- 1017.6877 307.1
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.