CID 146437

93513-59-8

Structural Information

Molecular Formula
C22H18O7
SMILES
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C=CC(=C3C2=O)O)OC4C5=CCOC5CCO4
InChI
InChI=1S/C22H18O7/c1-10-8-12-17(14(24)9-10)21(26)19-16(3-2-13(23)18(19)20(12)25)29-22-11-4-6-27-15(11)5-7-28-22/h2-4,8-9,15,22-24H,5-7H2,1H3
InChIKey
TUSQXSZBOGDCBU-UHFFFAOYSA-N
Compound name
8-(4,6,7,7a-tetrahydro-2H-furo[3,2-c]pyran-4-yloxy)-1,5-dihydroxy-3-methylanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

7
Patents

394.10526 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.112536 187.7
[M+Na]+ 417.094478 196.4
[M-H]- 393.097984 196.3
[M+NH4]+ 412.139083 199.8
[M+K]+ 433.068418 194.2
[M+H-H2O]+ 377.102520 180.6
[M+HCOO]- 439.103461 199.6
[M+CH3COO]- 453.119111 197.8
[M+Na-2H]- 415.079926 189.2
[M]+ 394.10471142 190.3
[M]- 394.10580858 190.3
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