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]+ 385.12818 188.4
[M+Na]+ 407.11012 197.6
[M-H]- 383.11362 193.0
[M+NH4]+ 402.15472 201.1
[M+K]+ 423.08406 195.3
[M+H-H2O]+ 367.11816 183.1
[M+HCOO]- 429.11910 199.8
[M+CH3COO]- 443.13475 219.1
[M+Na-2H]- 405.09557 189.0
[M]+ 384.12035 193.8
[M]- 384.12145 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.