CID 57484312

Schembl20630899

Structural Information

Molecular Formula

C₁₈H₃₂O₄

SMILES

CCCCCC1C(O1)C(/C=C\CCCCCCCC(=O)O)O

InChI

InChI=1S/C18H32O4/c1-2-3-9-13-16-18(22-16)15(19)12-10-7-5-4-6-8-11-14-17(20)21/h10,12,15-16,18-19H,2-9,11,13-14H2,1H3,(H,20,21)/b12-10-

InChIKey

UZCLYICSWADYGM-BENRWUELSA-N

Compound name

(Z)-11-hydroxy-11-(3-pentyloxiran-2-yl)undec-9-enoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 5
Patents: 312.23007 Da
Monoisotopic Mass: 4.5
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]+	313.237346	177.4
[M+Na]+	335.219288	182.0
[M-H]-	311.222794	178.5
[M+NH4]+	330.263893	185.2
[M+K]+	351.193228	177.8
[M+H-H2O]+	295.227330	170.3
[M+HCOO]-	357.228271	193.2
[M+CH3COO]-	371.243921	207.1
[M+Na-2H]-	333.204736	176.3
[M]+	312.22952142	184.8
[M]-	312.23061858	184.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe