CID 171119121

7,4',5'-trihydroxy-5-methoxy-2-[3-methyl-2-butenyl]-coumestan

Structural Information

Molecular Formula
C21H20O7
SMILES
CC(=CCC1=C(C2=C(C=C1O)OC(=O)C3C2OC4=CC(=C(C=C34)O)O)OC)C
InChI
InChI=1S/C21H20O7/c1-9(2)4-5-10-12(22)7-16-18(19(10)26-3)20-17(21(25)28-16)11-6-13(23)14(24)8-15(11)27-20/h4,6-8,17,20,22-24H,5H2,1-3H3
InChIKey
JVQDLOVCTKOTJA-UHFFFAOYSA-N
Compound name
3,8,9-trihydroxy-1-methoxy-2-(3-methylbut-2-enyl)-6a,11a-dihydro-[1]benzofuro[3,2-c]chromen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.1209 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.128176 188.4
[M+Na]+ 407.110118 197.6
[M-H]- 383.113624 193.0
[M+NH4]+ 402.154723 201.1
[M+K]+ 423.084058 195.3
[M+H-H2O]+ 367.118160 183.1
[M+HCOO]- 429.119101 199.8
[M+CH3COO]- 443.134751 219.1
[M+Na-2H]- 405.095566 189.0
[M]+ 384.12035142 193.8
[M]- 384.12144858 193.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.