CID 104860

Altertoxin i

Structural Information

Molecular Formula
C20H16O6
SMILES
C1C[C@]2([C@@H]3[C@H](CC(=O)C4=C(C=CC(=C34)C5=C2C(=C(C=C5)O)C1=O)O)O)O
InChI
InChI=1S/C20H16O6/c21-10-3-1-8-9-2-4-11(22)17-12(23)5-6-20(26,18(9)17)19-14(25)7-13(24)16(10)15(8)19/h1-4,14,19,21-22,25-26H,5-7H2/t14-,19+,20-/m0/s1
InChIKey
GJIALGLHOBXNAT-KPOBHBOGSA-N
Compound name
(12S,12aS,12bR)-4,9,12,12b-tetrahydroxy-2,11,12,12a-tetrahydro-1H-perylene-3,10-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

25
References

24
Patents

352.0947 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.10198 178.1
[M+Na]+ 375.08392 186.4
[M-H]- 351.08742 178.7
[M+NH4]+ 370.12852 194.9
[M+K]+ 391.05786 181.1
[M+H-H2O]+ 335.09196 170.8
[M+HCOO]- 397.09290 185.0
[M+CH3COO]- 411.10855 186.6
[M+Na-2H]- 373.06937 183.2
[M]+ 352.09415 177.0
[M]- 352.09525 177.0
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