CID 25022868

Triphendiol

Structural Information

Molecular Formula
C22H20O4
SMILES
COC1=CC=C(C=C1)[C@@H]2[C@@H](COC3=C2C=CC(=C3)O)C4=CC=C(C=C4)O
InChI
InChI=1S/C22H20O4/c1-25-18-9-4-15(5-10-18)22-19-11-8-17(24)12-21(19)26-13-20(22)14-2-6-16(23)7-3-14/h2-12,20,22-24H,13H2,1H3/t20-,22-/m0/s1
InChIKey
KQCJZAUNKSGEFM-UNMCSNQZSA-N
Compound name
(3R,4S)-3-(4-hydroxyphenyl)-4-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-7-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

79
Patents

348.13617 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.14345 182.4
[M+Na]+ 371.12539 189.5
[M-H]- 347.12889 191.2
[M+NH4]+ 366.16999 193.5
[M+K]+ 387.09933 185.3
[M+H-H2O]+ 331.13343 173.0
[M+HCOO]- 393.13437 198.8
[M+CH3COO]- 407.15002 192.4
[M+Na-2H]- 369.11084 185.9
[M]+ 348.13562 181.9
[M]- 348.13672 181.9
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