CID 102035231

Pochonin i

Structural Information

Molecular Formula
C18H15ClO5
SMILES
C[C@@H]1CC2=CC=CC=C2C(=O)CC3=C(C(=CC(=C3Cl)O)O)C(=O)O1
InChI
InChI=1S/C18H15ClO5/c1-9-6-10-4-2-3-5-11(10)13(20)7-12-16(18(23)24-9)14(21)8-15(22)17(12)19/h2-5,8-9,21-22H,6-7H2,1H3/t9-/m1/s1
InChIKey
XQFBITSYAUZTRB-SECBINFHSA-N
Compound name
(7R)-1-chloro-2,4-dihydroxy-7-methyl-8,14-dihydro-7H-benzo[e][2]benzoxecine-5,13-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.0608 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.06808 174.3
[M+Na]+ 369.05002 185.3
[M-H]- 345.05352 176.3
[M+NH4]+ 364.09462 186.2
[M+K]+ 385.02396 181.4
[M+H-H2O]+ 329.05806 172.3
[M+HCOO]- 391.05900 184.9
[M+CH3COO]- 405.07465 205.0
[M+Na-2H]- 367.03547 176.6
[M]+ 346.06025 175.4
[M]- 346.06135 175.4
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.