CID 44285668

Chembl39312

Structural Information

Molecular Formula
C20H22Cl2O5
SMILES
C1=CC=C(C=C1)COC2=C(C(=CC(=C2)Cl)Cl)CC[C@H](C[C@H](CC(=O)O)O)O
InChI
InChI=1S/C20H22Cl2O5/c21-14-8-18(22)17(7-6-15(23)10-16(24)11-20(25)26)19(9-14)27-12-13-4-2-1-3-5-13/h1-5,8-9,15-16,23-24H,6-7,10-12H2,(H,25,26)/t15-,16-/m1/s1
InChIKey
VWKZOIOUHUHQKZ-HZPDHXFCSA-N
Compound name
(3R,5R)-7-(2,4-dichloro-6-phenylmethoxyphenyl)-3,5-dihydroxyheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.08444 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.09172 188.7
[M+Na]+ 435.07366 194.3
[M-H]- 411.07716 190.6
[M+NH4]+ 430.11826 198.5
[M+K]+ 451.04760 188.0
[M+H-H2O]+ 395.08170 183.1
[M+HCOO]- 457.08264 195.7
[M+CH3COO]- 471.09829 216.1
[M+Na-2H]- 433.05911 186.2
[M]+ 412.08389 194.1
[M]- 412.08499 194.1
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.