CID 166625371

Chembl5095393

Structural Information

Molecular Formula
C22H29ClO6
SMILES
C1[C@@H]([C@@H]([C@H](O1)/C=C/[C@H](COC2=CC(=CC=C2)Cl)O)CC/C=C\CCCC(=O)O)O
InChI
InChI=1S/C22H29ClO6/c23-16-7-6-8-18(13-16)28-14-17(24)11-12-21-19(20(25)15-29-21)9-4-2-1-3-5-10-22(26)27/h1-2,6-8,11-13,17,19-21,24-25H,3-5,9-10,14-15H2,(H,26,27)/b2-1-,12-11+/t17-,19+,20+,21-/m1/s1
InChIKey
WUNKVQMYVMDXED-ZLOZFKNKSA-N
Compound name
(Z)-8-[(2R,3S,4R)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-hydroxyoxolan-3-yl]oct-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.16525 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.172526 203.1
[M+Na]+ 447.154468 206.1
[M-H]- 423.157974 205.1
[M+NH4]+ 442.199073 212.2
[M+K]+ 463.128408 200.4
[M+H-H2O]+ 407.162510 196.8
[M+HCOO]- 469.163451 212.5
[M+CH3COO]- 483.179101 217.2
[M+Na-2H]- 445.139916 197.8
[M]+ 424.16470142 206.5
[M]- 424.16579858 206.5
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.