CID 53481022

Aflatoxin b1 dialcohol

Structural Information

Molecular Formula
C18H18O6
SMILES
COC1=C2C3=C(C(=O)CC3)C(=O)CC2=C4C(COC4=C1)C(CO)O
InChI
InChI=1S/C18H18O6/c1-23-14-5-15-17(10(7-24-15)13(22)6-19)9-4-12(21)18-8(16(9)14)2-3-11(18)20/h5,10,13,19,22H,2-4,6-7H2,1H3
InChIKey
QEIDPNWKOZPLQZ-UHFFFAOYSA-N
Compound name
3-(1,2-dihydroxyethyl)-9-methoxy-3,4,7,8-tetrahydro-2H-indeno[5,4-e][1]benzofuran-5,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

330.11035 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.11763 172.9
[M+Na]+ 353.09957 182.3
[M+NH4]+ 348.14417 179.8
[M+K]+ 369.07351 182.0
[M-H]- 329.10307 174.1
[M+Na-2H]- 351.08502 171.0
[M]+ 330.10980 174.2
[M]- 330.11090 174.2
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