CID 102035232

Pochonin j

Structural Information

Molecular Formula
C18H22O7
SMILES
C[C@@H]1C[C@H]2[C@@H](CC[C@@H](O2)CC(=O)CC3=C(C(=CC(=C3)O)O)C(=O)O1)O
InChI
InChI=1S/C18H22O7/c1-9-4-16-14(21)3-2-13(25-16)7-11(19)5-10-6-12(20)8-15(22)17(10)18(23)24-9/h6,8-9,13-14,16,20-22H,2-5,7H2,1H3/t9-,13-,14-,16+/m1/s1
InChIKey
IZYRYRLSUIPQLP-OLUKKTBOSA-N
Compound name
(1R,13R,15S,16R)-7,9,16-trihydroxy-13-methyl-12,19-dioxatricyclo[13.3.1.05,10]nonadeca-5(10),6,8-triene-3,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.13657 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.14385 178.2
[M+Na]+ 373.12579 184.6
[M-H]- 349.12929 177.5
[M+NH4]+ 368.17039 186.9
[M+K]+ 389.09973 184.1
[M+H-H2O]+ 333.13383 176.0
[M+HCOO]- 395.13477 185.5
[M+CH3COO]- 409.15042 205.1
[M+Na-2H]- 371.11124 179.6
[M]+ 350.13602 174.2
[M]- 350.13712 174.2
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

No patent data available for this compound.