CID 101065

Ns00055681

Structural Information

Molecular Formula

C₂₃H₃₆O₅

SMILES

C1CCC(CC1)CCC(C#CC2C(CC(C2CC=CCCCC(=O)O)O)O)O

InChI

InChI=1S/C23H36O5/c24-18(13-12-17-8-4-3-5-9-17)14-15-20-19(21(25)16-22(20)26)10-6-1-2-7-11-23(27)28/h1,6,17-22,24-26H,2-5,7-13,16H2,(H,27,28)

InChIKey

QXXNWYMEVJFAQU-UHFFFAOYSA-N

Compound name

7-[2-(5-cyclohexyl-3-hydroxypent-1-ynyl)-3,5-dihydroxycyclopentyl]hept-5-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 392.2563 Da
Monoisotopic Mass: 3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	393.263576	199.6
[M+Na]+	415.245518	202.1
[M-H]-	391.249024	197.3
[M+NH4]+	410.290123	208.5
[M+K]+	431.219458	194.1
[M+H-H2O]+	375.253560	187.5
[M+HCOO]-	437.254501	203.7
[M+CH3COO]-	451.270151	216.6
[M+Na-2H]-	413.230966	190.4
[M]+	392.25575142	188.3
[M]-	392.25684858	188.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.