CID 129314

Cassigarol a

Structural Information

Molecular Formula
C28H24O8
SMILES
C1C(C2=CC(=C(C=C2C(C3=C1C=C(C=C3O)O)CC4=CC(=CC(=C4)O)O)O)O)C5=CC(=C(C=C5)O)O
InChI
InChI=1S/C28H24O8/c29-16-3-13(4-17(30)9-16)5-22-21-12-26(35)25(34)11-20(21)19(14-1-2-23(32)24(33)8-14)7-15-6-18(31)10-27(36)28(15)22/h1-4,6,8-12,19,22,29-36H,5,7H2
InChIKey
SJCXTMZZGQRDQF-UHFFFAOYSA-N
Compound name
10-(3,4-dihydroxyphenyl)-2-[(3,5-dihydroxyphenyl)methyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-4,6,13,14-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

15
Patents

488.14713 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.15441 219.9
[M+Na]+ 511.13635 225.8
[M-H]- 487.13985 224.2
[M+NH4]+ 506.18095 224.2
[M+K]+ 527.11029 227.6
[M+H-H2O]+ 471.14439 213.4
[M+HCOO]- 533.14533 227.3
[M+CH3COO]- 547.16098 225.1
[M+Na-2H]- 509.12180 217.6
[M]+ 488.14658 216.5
[M]- 488.14768 216.5
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.