CID 50906754

16-b1-phytop

Structural Information

Molecular Formula
C18H28O4
SMILES
CC[C@@H](/C=C/C1=C(C(=O)CC1)CCCCCCCC(=O)O)O
InChI
InChI=1S/C18H28O4/c1-2-15(19)12-10-14-11-13-17(20)16(14)8-6-4-3-5-7-9-18(21)22/h10,12,15,19H,2-9,11,13H2,1H3,(H,21,22)/b12-10+/t15-/m0/s1
InChIKey
WJSAFQZKYVRPGM-PABFRNLHSA-N
Compound name
8-[2-[(E,3S)-3-hydroxypent-1-enyl]-5-oxocyclopenten-1-yl]octanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.19876 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.206036 178.8
[M+Na]+ 331.187978 182.3
[M-H]- 307.191484 178.3
[M+NH4]+ 326.232583 193.9
[M+K]+ 347.161918 178.0
[M+H-H2O]+ 291.196020 172.7
[M+HCOO]- 353.196961 195.9
[M+CH3COO]- 367.212611 202.6
[M+Na-2H]- 329.173426 174.3
[M]+ 308.19821142 180.4
[M]- 308.19930858 180.4
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.