CID 6439868

89648-76-0

Structural Information

Molecular Formula
C22H34O4
SMILES
CCCC[C@H](C)[C@@H](C#C[C@H]1CCC(=O)[C@@H]1C/C=C\CCCC(=O)OC)O
InChI
InChI=1S/C22H34O4/c1-4-5-10-17(2)20(23)15-13-18-14-16-21(24)19(18)11-8-6-7-9-12-22(25)26-3/h6,8,17-20,23H,4-5,7,9-12,14,16H2,1-3H3/b8-6-/t17-,18-,19+,20+/m0/s1
InChIKey
WPNSDQNZGLPFNT-LKTBELLOSA-N
Compound name
methyl (Z)-7-[(1R,2S)-2-[(3S,4S)-3-hydroxy-4-methyloct-1-ynyl]-5-oxocyclopentyl]hept-5-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

5
Patents

362.2457 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.25298 187.1
[M+Na]+ 385.23492 192.7
[M+NH4]+ 380.27952 187.7
[M+K]+ 401.20886 186.2
[M-H]- 361.23842 177.0
[M+Na-2H]- 383.22037 182.7
[M]+ 362.24515 183.6
[M]- 362.24625 183.6
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

patents stripe