CID 75915

2702-33-2

Structural Information

Molecular Formula
C16H8Br4N2O8S2
SMILES
C1=C(C=C(C2=C1C(=C(N2)C3=C(C4=C(N3)C(=CC(=C4)Br)Br)OS(=O)(=O)O)OS(=O)(=O)O)Br)Br
InChI
InChI=1S/C16H8Br4N2O8S2/c17-5-1-7-11(9(19)3-5)21-13(15(7)29-31(23,24)25)14-16(30-32(26,27)28)8-2-6(18)4-10(20)12(8)22-14/h1-4,21-22H,(H,23,24,25)(H,26,27,28)
InChIKey
LAUNVCIBHRGUPM-UHFFFAOYSA-N
Compound name
[5,7-dibromo-2-(5,7-dibromo-3-sulfooxy-1H-indol-2-yl)-1H-indol-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

735.64557 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 736.65285 158.6
[M+Na]+ 758.63479 164.6
[M-H]- 734.63829 162.5
[M+NH4]+ 753.67939 165.2
[M+K]+ 774.60873 154.1
[M+H-H2O]+ 718.64283 177.3
[M+HCOO]- 780.64377 159.3
[M+CH3COO]- 794.65942 247.6
[M+Na-2H]- 756.62024 162.1
[M]+ 735.64502 198.4
[M]- 735.64612 198.4
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.