CID 13964268

Mirificoumestan glycol

Structural Information

Molecular Formula
C21H20O8
SMILES
CC(C)(C(CC1=C(C(=CC2=C1C3=C(O2)C4=C(C=C(C=C4)O)OC3=O)O)OC)O)O
InChI
InChI=1S/C21H20O8/c1-21(2,26)15(24)7-11-16-14(8-12(23)18(11)27-3)28-19-10-5-4-9(22)6-13(10)29-20(25)17(16)19/h4-6,8,15,22-24,26H,7H2,1-3H3
InChIKey
FDDICYCDJLNBGT-UHFFFAOYSA-N
Compound name
7-(2,3-dihydroxy-3-methylbutyl)-3,9-dihydroxy-8-methoxy-[1]benzofuro[3,2-c]chromen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

400.1158 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.12308 191.1
[M+Na]+ 423.10502 202.1
[M-H]- 399.10852 195.9
[M+NH4]+ 418.14962 202.3
[M+K]+ 439.07896 201.2
[M+H-H2O]+ 383.11306 185.6
[M+HCOO]- 445.11400 204.8
[M+CH3COO]- 459.12965 218.7
[M+Na-2H]- 421.09047 196.8
[M]+ 400.11525 201.6
[M]- 400.11635 201.6
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

patents stripe