CID 54739056

Isorobustin

Structural Information

Molecular Formula
C22H18O7
SMILES
CC1(C=CC2=C3C(=C(C=C2O1)OC)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(25-3)18-19(23)17(21(24)28-20(12)18)11-4-5-13-15(8-11)27-10-26-13/h4-9,23H,10H2,1-3H3
InChIKey
IPSRAWJCFVMJBQ-UHFFFAOYSA-N
Compound name
3-(1,3-benzodioxol-5-yl)-4-hydroxy-5-methoxy-8,8-dimethylpyrano[2,3-h]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
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

literature stripe

Patent stripe

patents stripe