CID 471694

(3s)-7-hydroxy-2',3',4',5',8-pentamethoxyisoflavan

Structural Information

Molecular Formula
C20H24O7
SMILES
COC1=C(C(=C(C(=C1)[C@@H]2CC3=C(C(=C(C=C3)O)OC)OC2)OC)OC)OC
InChI
InChI=1S/C20H24O7/c1-22-15-9-13(17(23-2)20(26-5)19(15)25-4)12-8-11-6-7-14(21)18(24-3)16(11)27-10-12/h6-7,9,12,21H,8,10H2,1-5H3/t12-/m1/s1
InChIKey
HXMFOQRLTFPKOD-GFCCVEGCSA-N
Compound name
(3S)-8-methoxy-3-(2,3,4,5-tetramethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

376.1522 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.15948 186.7
[M+Na]+ 399.14142 194.9
[M-H]- 375.14492 194.2
[M+NH4]+ 394.18602 198.3
[M+K]+ 415.11536 194.8
[M+H-H2O]+ 359.14946 177.9
[M+HCOO]- 421.15040 204.4
[M+CH3COO]- 435.16605 219.6
[M+Na-2H]- 397.12687 188.6
[M]+ 376.15165 195.4
[M]- 376.15275 195.4
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