CID 14825317

Semiviriditoxin

Structural Information

Molecular Formula
C17H16O7
SMILES
COC1=CC(=C2C(=C1)C=C3C[C@H](OC(=O)C3=C2O)CC(=O)OC)O
InChI
InChI=1S/C17H16O7/c1-22-10-4-8-3-9-5-11(7-13(19)23-2)24-17(21)15(9)16(20)14(8)12(18)6-10/h3-4,6,11,18,20H,5,7H2,1-2H3/t11-/m0/s1
InChIKey
CVDVPYTVGZWTON-NSHDSACASA-N
Compound name
methyl 2-[(3S)-9,10-dihydroxy-7-methoxy-1-oxo-3,4-dihydrobenzo[g]isochromen-3-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.0896 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.09688 170.7
[M+Na]+ 355.07882 179.3
[M-H]- 331.08232 174.6
[M+NH4]+ 350.12342 184.3
[M+K]+ 371.05276 178.1
[M+H-H2O]+ 315.08686 163.9
[M+HCOO]- 377.08780 185.7
[M+CH3COO]- 391.10345 208.2
[M+Na-2H]- 353.06427 174.3
[M]+ 332.08905 175.5
[M]- 332.09015 175.6
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

No patent data available for this compound.