CID 90470443

Aflatoxin exb2

Structural Information

Molecular Formula
C19H18O7
SMILES
CCOC1CC2C(O1)OC3=CC(=C4C5=C(C(=O)CC5)C(=O)OC4=C23)OC
InChI
InChI=1S/C19H18O7/c1-3-23-13-6-9-16-12(24-19(9)25-13)7-11(22-2)15-8-4-5-10(20)14(8)18(21)26-17(15)16/h7,9,13,19H,3-6H2,1-2H3
InChIKey
PPRSMUWPTLLGMJ-UHFFFAOYSA-N
Compound name
5-ethoxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,9,11,13(17)-tetraene-16,18-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.10526 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.112536 176.1
[M+Na]+ 381.094478 186.8
[M-H]- 357.097984 186.4
[M+NH4]+ 376.139083 194.7
[M+K]+ 397.068418 186.7
[M+H-H2O]+ 341.102520 174.7
[M+HCOO]- 403.103461 192.6
[M+CH3COO]- 417.119111 189.1
[M+Na-2H]- 379.079926 177.3
[M]+ 358.10471142 185.7
[M]- 358.10580858 185.7
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.