CID 471695

(3s)-3',7-dihydroxy-2',4',5',8-tetramethoxyisoflavan

Structural Information

Molecular Formula
C19H22O7
SMILES
COC1=C(C(=C(C(=C1)[C@@H]2CC3=C(C(=C(C=C3)O)OC)OC2)OC)O)OC
InChI
InChI=1S/C19H22O7/c1-22-14-8-12(17(23-2)15(21)19(14)25-4)11-7-10-5-6-13(20)18(24-3)16(10)26-9-11/h5-6,8,11,20-21H,7,9H2,1-4H3/t11-/m1/s1
InChIKey
WLBRDEZXTKMHFM-LLVKDONJSA-N
Compound name
(3S)-3-(3-hydroxy-2,4,5-trimethoxyphenyl)-8-methoxy-3,4-dihydro-2H-chromen-7-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

362.13657 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.14385 182.4
[M+Na]+ 385.12579 190.6
[M-H]- 361.12929 188.8
[M+NH4]+ 380.17039 193.9
[M+K]+ 401.09973 189.9
[M+H-H2O]+ 345.13383 174.2
[M+HCOO]- 407.13477 199.0
[M+CH3COO]- 421.15042 214.6
[M+Na-2H]- 383.11124 184.5
[M]+ 362.13602 189.0
[M]- 362.13712 189.0
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