CID 73384

Brazilin

Structural Information

Molecular Formula
C16H14O5
SMILES
C1C2=CC(=C(C=C2[C@H]3[C@@]1(COC4=C3C=CC(=C4)O)O)O)O
InChI
InChI=1S/C16H14O5/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/h1-5,15,17-20H,6-7H2/t15-,16+/m0/s1
InChIKey
UWHUTZOCTZJUKC-JKSUJKDBSA-N
Compound name
(6aS,11bR)-7,11b-dihydro-6H-indeno[2,1-c]chromene-3,6a,9,10-tetrol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

130
References

2971
Patents

286.08414 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.09142 160.4
[M+Na]+ 309.07336 170.4
[M-H]- 285.07686 163.2
[M+NH4]+ 304.11796 179.6
[M+K]+ 325.04730 166.0
[M+H-H2O]+ 269.08140 155.8
[M+HCOO]- 331.08234 173.7
[M+CH3COO]- 345.09799 171.8
[M+Na-2H]- 307.05881 166.7
[M]+ 286.08359 160.3
[M]- 286.08469 160.3
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