CID 3035292

Trypacidin

Structural Information

Molecular Formula
C18H16O7
SMILES
CC1=CC2=C(C(=C1)OC)C(=O)C3(O2)C(=CC(=O)C=C3OC)C(=O)OC
InChI
InChI=1S/C18H16O7/c1-9-5-12(22-2)15-13(6-9)25-18(16(15)20)11(17(21)24-4)7-10(19)8-14(18)23-3/h5-8H,1-4H3
InChIKey
KMZYINVXZDQCKC-UHFFFAOYSA-N
Compound name
methyl 4,5'-dimethoxy-6-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexa-1,4-diene]-1'-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

9
Patents

344.0896 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.096876 171.8
[M+Na]+ 367.078818 182.8
[M-H]- 343.082324 180.5
[M+NH4]+ 362.123423 189.7
[M+K]+ 383.052758 182.2
[M+H-H2O]+ 327.086860 166.3
[M+HCOO]- 389.087801 192.3
[M+CH3COO]- 403.103451 212.4
[M+Na-2H]- 365.064266 174.8
[M]+ 344.08905142 180.5
[M]- 344.09014858 180.5
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