CID 6857341

(-)-bisdechlorogeodin

Structural Information

Molecular Formula
C17H14O7
SMILES
CC1=CC(=C2C(=C1)O[C@]3(C2=O)C(=CC(=O)C=C3OC)C(=O)OC)O
InChI
InChI=1S/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3/t17-/m1/s1
InChIKey
JCMPRFCVZKOFIT-QGZVFWFLSA-N
Compound name
methyl (2R)-4-hydroxy-5'-methoxy-6-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexa-1,4-diene]-1'-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

330.07394 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.08122 167.9
[M+Na]+ 353.06316 178.9
[M-H]- 329.06666 175.5
[M+NH4]+ 348.10776 185.7
[M+K]+ 369.03710 177.7
[M+H-H2O]+ 313.07120 162.9
[M+HCOO]- 375.07214 187.2
[M+CH3COO]- 389.08779 207.2
[M+Na-2H]- 351.04861 171.0
[M]+ 330.07339 174.6
[M]- 330.07449 174.6
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