CID 53297445

Aflatoxin b1 trialcohol

Structural Information

Molecular Formula
C17H18O8
SMILES
COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C(C(=C1)O)C(CO)C(CO)O
InChI
InChI=1S/C17H18O8/c1-24-12-4-10(21)13(8(5-18)11(22)6-19)16-15(12)7-2-3-9(20)14(7)17(23)25-16/h4,8,11,18-19,21-22H,2-3,5-6H2,1H3
InChIKey
OKGOPKLFGPTQFQ-UHFFFAOYSA-N
Compound name
7-hydroxy-9-methoxy-6-(1,3,4-trihydroxybutan-2-yl)-1,2-dihydrocyclopenta[c]chromene-3,4-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

350.10016 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.10744 174.5
[M+Na]+ 373.08938 182.2
[M-H]- 349.09288 176.0
[M+NH4]+ 368.13398 187.6
[M+K]+ 389.06332 180.5
[M+H-H2O]+ 333.09742 169.6
[M+HCOO]- 395.09836 187.7
[M+CH3COO]- 409.11401 207.4
[M+Na-2H]- 371.07483 174.9
[M]+ 350.09961 178.9
[M]- 350.10071 178.9
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.