CID 163184102

Centellin

Structural Information

Molecular Formula
C15H22O3
SMILES
CCCCC/C=C/C(C#CC(C=C)O)OC(=O)C
InChI
InChI=1S/C15H22O3/c1-4-6-7-8-9-10-15(18-13(3)16)12-11-14(17)5-2/h5,9-10,14-15,17H,2,4,6-8H2,1,3H3/b10-9+
InChIKey
XQQSULFEUQBCLQ-MDZDMXLPSA-N
Compound name
[(7E)-3-hydroxytrideca-1,7-dien-4-yn-6-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

250.15689 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.164166 161.9
[M+Na]+ 273.146108 168.3
[M-H]- 249.149614 159.5
[M+NH4]+ 268.190713 176.7
[M+K]+ 289.120048 164.8
[M+H-H2O]+ 233.154150 150.6
[M+HCOO]- 295.155091 174.8
[M+CH3COO]- 309.170741 199.9
[M+Na-2H]- 271.131556 160.0
[M]+ 250.15634142 158.6
[M]- 250.15743858 158.6
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.