CID 131839830

16-l1-phytop

Structural Information

Molecular Formula
C18H30O4
SMILES
CC[C@@H](/C=C/[C@@H]1[C@@H](CCC1=O)CCCCCCCC(=O)O)O
InChI
InChI=1S/C18H30O4/c1-2-15(19)11-12-16-14(10-13-17(16)20)8-6-4-3-5-7-9-18(21)22/h11-12,14-16,19H,2-10,13H2,1H3,(H,21,22)/b12-11+/t14-,15+,16-/m1/s1
InChIKey
PKRZLEANFJWLEJ-PHMYGAEPSA-N
Compound name
8-[(1R,2S)-2-[(E,3S)-3-hydroxypent-1-enyl]-3-oxocyclopentyl]octanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.21442 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.22170 180.4
[M+Na]+ 333.20364 182.9
[M-H]- 309.20714 179.4
[M+NH4]+ 328.24824 195.4
[M+K]+ 349.17758 178.8
[M+H-H2O]+ 293.21168 174.4
[M+HCOO]- 355.21262 196.0
[M+CH3COO]- 369.22827 203.0
[M+Na-2H]- 331.18909 175.0
[M]+ 310.21387 180.6
[M]- 310.21497 180.6
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.