CID 9820288

S 1033

Structural Information

Molecular Formula
C20H34O4
SMILES
CCCCCC/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O)O
InChI
InChI=1S/C20H34O4/c1-2-3-4-5-6-9-12-16-17(19(22)15-18(16)21)13-10-7-8-11-14-20(23)24/h7,9-10,12,16-19,21-22H,2-6,8,11,13-15H2,1H3,(H,23,24)/b10-7-,12-9+/t16-,17-,18-,19+/m1/s1
InChIKey
GSMXUTFSNFLEPK-IDUFWMFESA-N
Compound name
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-oct-1-enyl]cyclopentyl]hept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

45
Patents

338.2457 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.252976 188.7
[M+Na]+ 361.234918 191.1
[M-H]- 337.238424 186.3
[M+NH4]+ 356.279523 202.3
[M+K]+ 377.208858 185.3
[M+H-H2O]+ 321.242960 182.7
[M+HCOO]- 383.243901 203.1
[M+CH3COO]- 397.259551 206.4
[M+Na-2H]- 359.220366 182.5
[M]+ 338.24515142 188.7
[M]- 338.24624858 188.7
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