CID 44393497

Al-12182

Structural Information

Molecular Formula
C25H35ClO6
SMILES
CC(C)OC(=O)CCC/C=C\CC[C@H]1[C@H](CO[C@@H]1/C=C/[C@H](COC2=CC(=CC=C2)Cl)O)O
InChI
InChI=1S/C25H35ClO6/c1-18(2)32-25(29)12-7-5-3-4-6-11-22-23(28)17-31-24(22)14-13-20(27)16-30-21-10-8-9-19(26)15-21/h3-4,8-10,13-15,18,20,22-24,27-28H,5-7,11-12,16-17H2,1-2H3/b4-3-,14-13+/t20-,22+,23+,24-/m1/s1
InChIKey
SGNMBLPAWMQIHK-LYTYUWFYSA-N
Compound name
propan-2-yl (Z)-8-[(2R,3S,4R)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-4-hydroxyoxolan-3-yl]oct-5-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

466.21222 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.21950 214.4
[M+Na]+ 489.20144 221.4
[M+NH4]+ 484.24604 217.4
[M+K]+ 505.17538 218.0
[M-H]- 465.20494 214.7
[M+Na-2H]- 487.18689 213.3
[M]+ 466.21167 215.2
[M]- 466.21277 215.2
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.