CID 59938277

157283-66-4

Structural Information

Molecular Formula
C25H35ClO6
SMILES
CC(C)OC(=O)CCC/C=C\C[C@H]1[C@H](C[C@H]([C@@H]1/C=C/[C@H](COC2=CC(=CC=C2)Cl)O)O)O
InChI
InChI=1S/C25H35ClO6/c1-17(2)32-25(30)11-6-4-3-5-10-21-22(24(29)15-23(21)28)13-12-19(27)16-31-20-9-7-8-18(26)14-20/h3,5,7-9,12-14,17,19,21-24,27-29H,4,6,10-11,15-16H2,1-2H3/b5-3-,13-12+/t19-,21-,22-,23+,24-/m1/s1
InChIKey
OCNSAYQJDKJOLH-AHTXBMBWSA-N
Compound name
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

133
Patents

466.21222 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.21950 213.7
[M+Na]+ 489.20144 220.2
[M+NH4]+ 484.24604 216.5
[M+K]+ 505.17538 217.0
[M-H]- 465.20494 212.2
[M+Na-2H]- 487.18689 212.3
[M]+ 466.21167 213.8
[M]- 466.21277 213.8
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

patents stripe