CID 51041752

Comazaphilone c

Structural Information

Molecular Formula
C22H24O8
SMILES
C/C=C/C1=CC2=C(CO1)C(=O)[C@]([C@@H](C2)O)(C)OC(=O)C3=C(C(=C(C=C3C)O)O)OC
InChI
InChI=1S/C22H24O8/c1-5-6-13-8-12-9-16(24)22(3,20(26)14(12)10-29-13)30-21(27)17-11(2)7-15(23)18(25)19(17)28-4/h5-8,16,23-25H,9-10H2,1-4H3/b6-5+/t16-,22-/m1/s1
InChIKey
BVPLOPDDUJTCFL-JBAXFHHXSA-N
Compound name
[(6R,7R)-6-hydroxy-7-methyl-8-oxo-3-[(E)-prop-1-enyl]-5,6-dihydro-1H-isochromen-7-yl] 3,4-dihydroxy-2-methoxy-6-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

416.14713 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.15441 194.6
[M+Na]+ 439.13635 202.3
[M-H]- 415.13985 199.4
[M+NH4]+ 434.18095 205.1
[M+K]+ 455.11029 200.7
[M+H-H2O]+ 399.14439 187.5
[M+HCOO]- 461.14533 206.8
[M+CH3COO]- 475.16098 223.1
[M+Na-2H]- 437.12180 194.0
[M]+ 416.14658 198.6
[M]- 416.14768 198.6
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

No patent data available for this compound.