CID 164842

Tetrahydrodeoxoaflatoxin b1

Structural Information

Molecular Formula

C₁₇H₁₆O₅

SMILES

COC1=C2C3=C(CCC3)C(=O)OC2=C4[C@@H]5CCO[C@@H]5OC4=C1

InChI

InChI=1S/C17H16O5/c1-19-11-7-12-14(10-5-6-20-17(10)21-12)15-13(11)8-3-2-4-9(8)16(18)22-15/h7,10,17H,2-6H2,1H3/t10-,17+/m0/s1

InChIKey

QXRAODUQDRHZQC-DYZYQPBXSA-N

Compound name

(3S,7R)-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,9,11,13(17)-tetraen-18-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 300.09976 Da
Monoisotopic Mass: 2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	301.107036	161.9
[M+Na]+	323.088978	172.4
[M-H]-	299.092484	172.0
[M+NH4]+	318.133583	182.8
[M+K]+	339.062918	171.8
[M+H-H2O]+	283.097020	160.3
[M+HCOO]-	345.097961	179.0
[M+CH3COO]-	359.113611	175.7
[M+Na-2H]-	321.074426	164.7
[M]+	300.09921142	168.1
[M]-	300.10030858	168.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.