CID 102424718

(4r,6r,8r,10s,11e)-16-chloro-10,17,19-trihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione

Structural Information

Molecular Formula
C18H19ClO7
SMILES
C[C@@H]1C[C@@H]2[C@H](O2)C[C@@H](/C=C/C(=O)CC3=C(C(=CC(=C3Cl)O)O)C(=O)O1)O
InChI
InChI=1S/C18H19ClO7/c1-8-4-14-15(26-14)6-10(21)3-2-9(20)5-11-16(18(24)25-8)12(22)7-13(23)17(11)19/h2-3,7-8,10,14-15,21-23H,4-6H2,1H3/b3-2+/t8-,10-,14-,15-/m1/s1
InChIKey
BDHDUOMSMIFYEX-PJGFRRNTSA-N
Compound name
(4R,6R,8R,10S,11E)-16-chloro-10,17,19-trihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraene-2,13-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.08194 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.08922 176.6
[M+Na]+ 405.07116 187.8
[M-H]- 381.07466 179.9
[M+NH4]+ 400.11576 180.7
[M+K]+ 421.04510 185.6
[M+H-H2O]+ 365.07920 176.4
[M+HCOO]- 427.08014 183.5
[M+CH3COO]- 441.09579 209.8
[M+Na-2H]- 403.05661 178.1
[M]+ 382.08139 180.8
[M]- 382.08249 180.8
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.