CID 14889248

Dryopterin

Structural Information

Molecular Formula
C17H14O7
SMILES
C1[C@@H]2[C@H]([C@H](OC3=C2C(=CC(=C3)O)OC1=O)C4=CC(=C(C=C4)O)O)O
InChI
InChI=1S/C17H14O7/c18-8-4-12-15-9(6-14(21)23-12)16(22)17(24-13(15)5-8)7-1-2-10(19)11(20)3-7/h1-5,9,16-20,22H,6H2/t9-,16+,17+/m0/s1
InChIKey
CWTCSQCPFXJPDL-SZQIBGDISA-N
Compound name
(5S,6R,7R)-7-(3,4-dihydroxyphenyl)-6,11-dihydroxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

330.07394 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.08122 172.3
[M+Na]+ 353.06316 180.3
[M-H]- 329.06666 176.9
[M+NH4]+ 348.10776 183.3
[M+K]+ 369.03710 178.7
[M+H-H2O]+ 313.07120 164.9
[M+HCOO]- 375.07214 182.6
[M+CH3COO]- 389.08779 182.1
[M+Na-2H]- 351.04861 176.7
[M]+ 330.07339 172.7
[M]- 330.07449 172.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe