CID 101008731

Chebi:194117

Structural Information

Molecular Formula
C17H18O7
SMILES
CC(C[C@H]1CCC2=C(C3=C(C(=C2O1)O)C(=O)C(=CC3=O)OC)O)O
InChI
InChI=1S/C17H18O7/c1-7(18)5-8-3-4-9-14(20)12-10(19)6-11(23-2)15(21)13(12)16(22)17(9)24-8/h6-8,18,20,22H,3-5H2,1-2H3/t7?,8-/m1/s1
InChIKey
LKQRGQRLWXZEHO-BRFYHDHCSA-N
Compound name
(2R)-5,10-dihydroxy-2-(2-hydroxypropyl)-8-methoxy-3,4-dihydro-2H-benzo[g]chromene-6,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

334.10526 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.11254 172.0
[M+Na]+ 357.09448 180.0
[M-H]- 333.09798 174.5
[M+NH4]+ 352.13908 185.0
[M+K]+ 373.06842 178.2
[M+H-H2O]+ 317.10252 165.8
[M+HCOO]- 379.10346 184.0
[M+CH3COO]- 393.11911 208.6
[M+Na-2H]- 355.07993 173.7
[M]+ 334.10471 174.2
[M]- 334.10581 174.2
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