CID 44257468

3,9-dihydroxy-1-methoxy-10-prenylpterocarpan

Structural Information

Molecular Formula
C21H22O5
SMILES
CC(=CCC1=C(C=CC2=C1OC3C2COC4=C3C(=CC(=C4)O)OC)O)C
InChI
InChI=1S/C21H22O5/c1-11(2)4-5-14-16(23)7-6-13-15-10-25-18-9-12(22)8-17(24-3)19(18)21(15)26-20(13)14/h4,6-9,15,21-23H,5,10H2,1-3H3
InChIKey
YKTZRMXYANFKQR-UHFFFAOYSA-N
Compound name
1-methoxy-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

9
References

5
Patents

354.14673 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.154006 183.8
[M+Na]+ 377.135948 192.0
[M-H]- 353.139454 189.0
[M+NH4]+ 372.180553 198.2
[M+K]+ 393.109888 189.2
[M+H-H2O]+ 337.143990 177.9
[M+HCOO]- 399.144931 196.3
[M+CH3COO]- 413.160581 194.0
[M+Na-2H]- 375.121396 185.4
[M]+ 354.14618142 187.7
[M]- 354.14727858 187.7
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