CID 6439633

Cpt-pge1

Structural Information

Molecular Formula
C21H34O5S
SMILES
COC(=O)CCCCCS[C@@H]1[C@H]([C@@H](CC1=O)O)/C=C/C(C2CCCCC2)O
InChI
InChI=1S/C21H34O5S/c1-26-20(25)10-6-3-7-13-27-21-16(18(23)14-19(21)24)11-12-17(22)15-8-4-2-5-9-15/h11-12,15-18,21-23H,2-10,13-14H2,1H3/b12-11+/t16-,17?,18+,21+/m0/s1
InChIKey
QNKCYDKEIICCMC-RJOSLXAASA-N
Compound name
methyl 6-[(1R,2S,3R)-2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]sulfanylhexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

398.2127 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.21998 198.3
[M+Na]+ 421.20192 202.3
[M+NH4]+ 416.24652 202.7
[M+K]+ 437.17586 197.7
[M-H]- 397.20542 197.5
[M+Na-2H]- 419.18737 196.4
[M]+ 398.21215 198.4
[M]- 398.21325 198.4
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.