CID 15558494

Aflatoxin gm1

Structural Information

Molecular Formula
C17H12O8
SMILES
COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4C(=C1)OC5C4(C=CO5)O
InChI
InChI=1S/C17H12O8/c1-21-8-6-9-12(17(20)3-5-23-16(17)24-9)13-10(8)7-2-4-22-14(18)11(7)15(19)25-13/h3,5-6,16,20H,2,4H2,1H3
InChIKey
QSHBSBLCKIPCKO-UHFFFAOYSA-N
Compound name
3-hydroxy-11-methoxy-6,8,16,20-tetraoxapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1,4,9,11,13(18)-pentaene-17,19-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

344.05322 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.06050 167.2
[M+Na]+ 367.04244 179.1
[M-H]- 343.04594 177.0
[M+NH4]+ 362.08704 184.3
[M+K]+ 383.01638 180.2
[M+H-H2O]+ 327.05048 164.0
[M+HCOO]- 389.05142 181.2
[M+CH3COO]- 403.06707 180.4
[M+Na-2H]- 365.02789 174.2
[M]+ 344.05267 175.9
[M]- 344.05377 175.9
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