CID 3009431

Chembl110541

Structural Information

Molecular Formula
C22H26Cl2O5
SMILES
COC1=C(C=C(C=C1Cl)C(=CCCCCO)C2=CC(=C(C(=C2)Cl)OC)CO)CO
InChI
InChI=1S/C22H26Cl2O5/c1-28-21-16(12-26)8-14(10-19(21)23)18(6-4-3-5-7-25)15-9-17(13-27)22(29-2)20(24)11-15/h6,8-11,25-27H,3-5,7,12-13H2,1-2H3
InChIKey
PXZHTCYJOQKMEH-UHFFFAOYSA-N
Compound name
6,6-bis[3-chloro-5-(hydroxymethyl)-4-methoxyphenyl]hex-5-en-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

440.11572 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.12300 198.9
[M+Na]+ 463.10494 206.8
[M-H]- 439.10844 201.3
[M+NH4]+ 458.14954 208.7
[M+K]+ 479.07888 199.4
[M+H-H2O]+ 423.11298 193.1
[M+HCOO]- 485.11392 206.9
[M+CH3COO]- 499.12957 223.3
[M+Na-2H]- 461.09039 195.4
[M]+ 440.11517 207.1
[M]- 440.11627 207.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.