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]+ 399.219976 199.7
[M+Na]+ 421.201918 199.7
[M-H]- 397.205424 201.0
[M+NH4]+ 416.246523 211.2
[M+K]+ 437.175858 195.1
[M+H-H2O]+ 381.209960 193.2
[M+HCOO]- 443.210901 206.6
[M+CH3COO]- 457.226551 215.3
[M+Na-2H]- 419.187366 190.2
[M]+ 398.21215142 198.6
[M]- 398.21324858 198.6
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.