CID 119251

1,2-dihydro-o-methylsterigmatocystin

Structural Information

Molecular Formula
C19H16O6
SMILES
COC1=CC=CC2=C1C(=O)C3=C(C=C4C(=C3O2)C5CCOC5O4)OC
InChI
InChI=1S/C19H16O6/c1-21-10-4-3-5-11-15(10)17(20)16-12(22-2)8-13-14(18(16)24-11)9-6-7-23-19(9)25-13/h3-5,8-9,19H,6-7H2,1-2H3
InChIKey
WSBZDTWHZJNGKQ-UHFFFAOYSA-N
Compound name
11,15-dimethoxy-6,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1,9,11,14(19),15,17-hexaen-13-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

3
Patents

340.0947 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.10198 171.6
[M+Na]+ 363.08392 183.9
[M-H]- 339.08742 182.4
[M+NH4]+ 358.12852 189.4
[M+K]+ 379.05786 183.6
[M+H-H2O]+ 323.09196 167.3
[M+HCOO]- 385.09290 190.0
[M+CH3COO]- 399.10855 185.4
[M+Na-2H]- 361.06937 177.2
[M]+ 340.09415 182.1
[M]- 340.09525 182.1
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