CID 15391342

2'-o-methylphaseollinisoflavan

Structural Information

Molecular Formula
C21H22O4
SMILES
CC1(C=CC2=C(O1)C=CC(=C2OC)[C@H]3CC4=C(C=C(C=C4)O)OC3)C
InChI
InChI=1S/C21H22O4/c1-21(2)9-8-17-18(25-21)7-6-16(20(17)23-3)14-10-13-4-5-15(22)11-19(13)24-12-14/h4-9,11,14,22H,10,12H2,1-3H3/t14-/m0/s1
InChIKey
CSEWDTXNCZLZIW-AWEZNQCLSA-N
Compound name
(3R)-3-(5-methoxy-2,2-dimethylchromen-6-yl)-3,4-dihydro-2H-chromen-7-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

338.1518 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.159076 180.5
[M+Na]+ 361.141018 188.9
[M-H]- 337.144524 189.1
[M+NH4]+ 356.185623 194.9
[M+K]+ 377.114958 186.9
[M+H-H2O]+ 321.149060 171.7
[M+HCOO]- 383.150001 194.8
[M+CH3COO]- 397.165651 191.3
[M+Na-2H]- 359.126466 186.2
[M]+ 338.15125142 182.5
[M]- 338.15234858 182.5
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