CID 636704

3beta,4beta,5-trimethoxy-4'-hydroxy- (6:7)-2,2-dimethylpyranoflavan

Structural Information

Molecular Formula
C23H26O6
SMILES
CC1(C=CC2=C(C3=C(C=C2O1)O[C@@H]([C@H]([C@H]3OC)OC)C4=CC=C(C=C4)O)OC)C
InChI
InChI=1S/C23H26O6/c1-23(2)11-10-15-16(29-23)12-17-18(20(15)25-3)21(26-4)22(27-5)19(28-17)13-6-8-14(24)9-7-13/h6-12,19,21-22,24H,1-5H3/t19-,21+,22-/m1/s1
InChIKey
KAMSUIMVPLJLGA-BAGYTPMASA-N
Compound name
4-[(6S,7S,8R)-5,6,7-trimethoxy-2,2-dimethyl-7,8-dihydro-6H-pyrano[3,2-g]chromen-8-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.17294 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.18022 195.8
[M+Na]+ 421.16216 204.5
[M-H]- 397.16566 204.6
[M+NH4]+ 416.20676 208.0
[M+K]+ 437.13610 204.0
[M+H-H2O]+ 381.17020 186.5
[M+HCOO]- 443.17114 209.4
[M+CH3COO]- 457.18679 224.5
[M+Na-2H]- 419.14761 199.6
[M]+ 398.17239 202.2
[M]- 398.17349 202.2
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

No patent data available for this compound.