CID 135403802

Hematein

Structural Information

Molecular Formula
C16H12O6
SMILES
C1C2=CC(=C(C=C2C3=C4C=CC(=O)C(=C4OCC31O)O)O)O
InChI
InChI=1S/C16H12O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,18-21H,5-6H2
InChIKey
HNNSUZPWERIYIL-UHFFFAOYSA-N
Compound name
4,6a,9,10-tetrahydroxy-6,7-dihydroindeno[2,1-c]chromen-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

51
References

2874
Patents

300.0634 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.070676 162.2
[M+Na]+ 323.052618 173.0
[M-H]- 299.056124 165.3
[M+NH4]+ 318.097223 180.8
[M+K]+ 339.026558 169.0
[M+H-H2O]+ 283.060660 157.7
[M+HCOO]- 345.061601 175.6
[M+CH3COO]- 359.077251 173.8
[M+Na-2H]- 321.038066 168.1
[M]+ 300.06285142 163.3
[M]- 300.06394858 163.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe