CID 5484726

Aflatoxin p1

Structural Information

Molecular Formula
C16H10O6
SMILES
C1CC(=O)C2=C1C3=C(C4=C(C=C3O)O[C@@H]5[C@H]4C=CO5)OC2=O
InChI
InChI=1S/C16H10O6/c17-8-2-1-6-11-9(18)5-10-13(7-3-4-20-16(7)21-10)14(11)22-15(19)12(6)8/h3-5,7,16,18H,1-2H2/t7-,16+/m0/s1
InChIKey
NRCXNPKDOMYPPJ-HYORBCNSSA-N
Compound name
(3S,7R)-11-hydroxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1(12),2(9),4,10,13(17)-pentaene-16,18-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

8
References

55
Patents

298.04773 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.05501 158.1
[M+Na]+ 321.03695 170.4
[M-H]- 297.04045 168.0
[M+NH4]+ 316.08155 178.6
[M+K]+ 337.01089 169.3
[M+H-H2O]+ 281.04499 157.2
[M+HCOO]- 343.04593 175.7
[M+CH3COO]- 357.06158 172.4
[M+Na-2H]- 319.02240 161.8
[M]+ 298.04718 165.0
[M]- 298.04828 165.0
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