CID 6453902

Brazilein

Structural Information

Molecular Formula
C16H12O5
SMILES
C1C2=CC(=C(C=C2C3=C4C=CC(=O)C=C4OCC31O)O)O
InChI
InChI=1S/C16H12O5/c17-9-1-2-10-14(4-9)21-7-16(20)6-8-3-12(18)13(19)5-11(8)15(10)16/h1-5,18-20H,6-7H2
InChIKey
PGERTGWKXFAEFR-UHFFFAOYSA-N
Compound name
6a,9,10-trihydroxy-6,7-dihydroindeno[2,1-c]chromen-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

41
References

548
Patents

284.06848 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.07576 159.1
[M+Na]+ 307.05770 169.8
[M-H]- 283.06120 163.3
[M+NH4]+ 302.10230 178.9
[M+K]+ 323.03164 165.6
[M+H-H2O]+ 267.06574 154.2
[M+HCOO]- 329.06668 174.1
[M+CH3COO]- 343.08233 171.2
[M+Na-2H]- 305.04315 165.7
[M]+ 284.06793 160.0
[M]- 284.06903 160.0
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