CID 440593

Phaseollidin hydrate

Structural Information

Molecular Formula
C20H22O5
SMILES
CC(C)(CCC1=C(C=CC2=C1O[C@@H]3[C@H]2COC4=C3C=CC(=C4)O)O)O
InChI
InChI=1S/C20H22O5/c1-20(2,23)8-7-13-16(22)6-5-12-15-10-24-17-9-11(21)3-4-14(17)19(15)25-18(12)13/h3-6,9,15,19,21-23H,7-8,10H2,1-2H3/t15-,19-/m0/s1
InChIKey
KSSHIKBOZWMDTR-KXBFYZLASA-N
Compound name
(6aR,11aR)-10-(3-hydroxy-3-methylbutyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

342.14673 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.15401 179.5
[M+Na]+ 365.13595 187.2
[M-H]- 341.13945 183.4
[M+NH4]+ 360.18055 193.6
[M+K]+ 381.10989 184.5
[M+H-H2O]+ 325.14399 174.4
[M+HCOO]- 387.14493 190.2
[M+CH3COO]- 401.16058 208.5
[M+Na-2H]- 363.12140 184.4
[M]+ 342.14618 182.0
[M]- 342.14728 182.0
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