CID 135426831

Oosporein

Structural Information

Molecular Formula
C14H10O8
SMILES
CC1=C(C(=O)C(=C(C1=O)O)C2=C(C(=O)C(=C(C2=O)O)C)O)O
InChI
InChI=1S/C14H10O8/c1-3-7(15)11(19)5(12(20)8(3)16)6-13(21)9(17)4(2)10(18)14(6)22/h15,17,20,22H,1-2H3
InChIKey
DHMPJEGFPQTNFX-UHFFFAOYSA-N
Compound name
2-(2,5-dihydroxy-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3,6-dihydroxy-5-methylcyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

30
References

157
Patents

306.03757 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.04485 158.6
[M+Na]+ 329.02679 170.2
[M-H]- 305.03029 162.3
[M+NH4]+ 324.07139 171.8
[M+K]+ 345.00073 167.1
[M+H-H2O]+ 289.03483 153.0
[M+HCOO]- 351.03577 175.9
[M+CH3COO]- 365.05142 201.7
[M+Na-2H]- 327.01224 156.8
[M]+ 306.03702 160.5
[M]- 306.03812 160.5
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