CID 54708253

Robustin

Structural Information

Molecular Formula
C22H18O7
SMILES
CC1(C=CC2=C(O1)C=C3C(=C2OC)C(=C(C(=O)O3)C4=CC5=C(C=C4)OCO5)O)C
InChI
InChI=1S/C22H18O7/c1-22(2)7-6-12-14(29-22)9-16-18(20(12)25-3)19(23)17(21(24)28-16)11-4-5-13-15(8-11)27-10-26-13/h4-9,23H,10H2,1-3H3
InChIKey
LCSCNPZJBMHOJH-UHFFFAOYSA-N
Compound name
7-(1,3-benzodioxol-5-yl)-6-hydroxy-5-methoxy-2,2-dimethylpyrano[3,2-g]chromen-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

116
Patents

394.10526 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.11254 190.3
[M+Na]+ 417.09448 202.1
[M-H]- 393.09798 202.4
[M+NH4]+ 412.13908 202.6
[M+K]+ 433.06842 202.9
[M+H-H2O]+ 377.10252 183.0
[M+HCOO]- 439.10346 204.4
[M+CH3COO]- 453.11911 202.2
[M+Na-2H]- 415.07993 196.1
[M]+ 394.10471 199.3
[M]- 394.10581 199.3
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