CID 57518717

Chembl4212131

Structural Information

Molecular Formula
C28H22O6
SMILES
C1=CC(=CC=C1C2C3C(C(C4=C3C=C(C=C4O)O)C5=CC=C(C=C5)O)C6=C2C(=CC(=C6)O)O)O
InChI
InChI=1S/C28H22O6/c29-15-5-1-13(2-6-15)23-25-19(9-17(31)11-21(25)33)28-24(14-3-7-16(30)8-4-14)26-20(27(23)28)10-18(32)12-22(26)34/h1-12,23-24,27-34H
InChIKey
YNVJOQCPHWKWSO-UHFFFAOYSA-N
Compound name
5,10-bis(4-hydroxyphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene-1,3,6,8-tetrol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

17
References

206
Patents

454.14163 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.14891 204.9
[M+Na]+ 477.13085 213.4
[M-H]- 453.13435 212.1
[M+NH4]+ 472.17545 216.6
[M+K]+ 493.10479 206.5
[M+H-H2O]+ 437.13889 199.1
[M+HCOO]- 499.13983 216.3
[M+CH3COO]- 513.15548 212.9
[M+Na-2H]- 475.11630 201.8
[M]+ 454.14108 205.0
[M]- 454.14218 205.0
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