CID 65639

Bencianol

Structural Information

Molecular Formula
C28H22O6
SMILES
C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC4=C(C=C3)OC(O4)(C5=CC=CC=C5)C6=CC=CC=C6)O
InChI
InChI=1S/C28H22O6/c29-20-14-22(30)21-16-23(31)27(32-25(21)15-20)17-11-12-24-26(13-17)34-28(33-24,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-15,23,27,29-31H,16H2/t23-,27+/m0/s1
InChIKey
NGJOOUAZHCZCOW-WNCULLNHSA-N
Compound name
(2R,3S)-2-(2,2-diphenyl-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromene-3,5,7-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

34
Patents

454.14163 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.14891 207.2
[M+Na]+ 477.13085 214.6
[M-H]- 453.13435 220.2
[M+NH4]+ 472.17545 214.8
[M+K]+ 493.10479 212.3
[M+H-H2O]+ 437.13889 197.5
[M+HCOO]- 499.13983 218.5
[M+CH3COO]- 513.15548 215.7
[M+Na-2H]- 475.11630 209.4
[M]+ 454.14108 207.6
[M]- 454.14218 207.6
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.