CID 13964267

Mirificoumestan hydrate

Structural Information

Molecular Formula
C21H20O7
SMILES
CC(C)(CCC1=C(C(=CC2=C1C3=C(O2)C4=C(C=C(C=C4)O)OC3=O)O)OC)O
InChI
InChI=1S/C21H20O7/c1-21(2,25)7-6-12-16-15(9-13(23)18(12)26-3)27-19-11-5-4-10(22)8-14(11)28-20(24)17(16)19/h4-5,8-9,22-23,25H,6-7H2,1-3H3
InChIKey
TUTUMQZQMWKQLL-UHFFFAOYSA-N
Compound name
3,9-dihydroxy-7-(3-hydroxy-3-methylbutyl)-8-methoxy-[1]benzofuro[3,2-c]chromen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

384.1209 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.12818 188.8
[M+Na]+ 407.11012 201.1
[M-H]- 383.11362 194.9
[M+NH4]+ 402.15472 201.7
[M+K]+ 423.08406 199.3
[M+H-H2O]+ 367.11816 183.0
[M+HCOO]- 429.11910 205.0
[M+CH3COO]- 443.13475 217.1
[M+Na-2H]- 405.09557 195.6
[M]+ 384.12035 200.1
[M]- 384.12145 200.1
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