CID 171116342

13-b1-phytop-gla

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.19876 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.20604 178.8
[M+Na]+ 331.18798 182.3
[M-H]- 307.19148 178.3
[M+NH4]+ 326.23258 193.9
[M+K]+ 347.16192 178.0
[M+H-H2O]+ 291.19602 172.7
[M+HCOO]- 353.19696 195.9
[M+CH3COO]- 367.21261 202.6
[M+Na-2H]- 329.17343 174.3
[M]+ 308.19821 180.4
[M]- 308.19931 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.