CID 53297447

Aflatoxin b1 c(6a)-monoaldehyde

Structural Information

Molecular Formula
C17H16O8
SMILES
COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C(C(=C1)O)C(C=O)C(CO)O
InChI
InChI=1S/C17H16O8/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/h4-5,8,11,19,21-22H,2-3,6H2,1H3
InChIKey
PRZJYJAOZVCBCB-UHFFFAOYSA-N
Compound name
3,4-dihydroxy-2-(7-hydroxy-9-methoxy-3,4-dioxo-1,2-dihydrocyclopenta[c]chromen-6-yl)butanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.0845 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.09178 172.7
[M+Na]+ 371.07372 181.2
[M-H]- 347.07722 175.7
[M+NH4]+ 366.11832 186.6
[M+K]+ 387.04766 179.6
[M+H-H2O]+ 331.08176 167.7
[M+HCOO]- 393.08270 187.7
[M+CH3COO]- 407.09835 208.8
[M+Na-2H]- 369.05917 173.6
[M]+ 348.08395 178.2
[M]- 348.08505 178.2
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.