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

1
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 175.6
[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

patents stripe