CID 129904070

5-[(1s,2s)-5-hydroxy-2-(4-hydroxyphenyl)-7-[(e)-2-(4-hydroxyphenyl)vinyl]indan-1-yl]benzene-1,3-diol

Structural Information

Molecular Formula
C29H24O5
SMILES
C1[C@@H]([C@H](C2=C1C=C(C=C2/C=C/C3=CC=C(C=C3)O)O)C4=CC(=CC(=C4)O)O)C5=CC=C(C=C5)O
InChI
InChI=1S/C29H24O5/c30-22-7-2-17(3-8-22)1-4-19-11-24(32)14-21-15-27(18-5-9-23(31)10-6-18)29(28(19)21)20-12-25(33)16-26(34)13-20/h1-14,16,27,29-34H,15H2/b4-1+/t27-,29-/m1/s1
InChIKey
PMTMHXNAFIUDSL-MPTTXDELSA-N
Compound name
5-[(1S,2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1H-inden-1-yl]benzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.16238 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.16966 209.5
[M+Na]+ 475.15160 216.3
[M-H]- 451.15510 217.7
[M+NH4]+ 470.19620 217.5
[M+K]+ 491.12554 208.1
[M+H-H2O]+ 435.15964 200.6
[M+HCOO]- 497.16058 223.4
[M+CH3COO]- 511.17623 216.8
[M+Na-2H]- 473.13705 206.2
[M]+ 452.16183 207.1
[M]- 452.16293 207.1
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.