CID 10914199

Z-stellettic acid b

Structural Information

Molecular Formula
C20H32O3
SMILES
CC(CCCCC=C)CCC/C=C\C#CCC[C@@H](C(=O)O)OC
InChI
InChI=1S/C20H32O3/c1-4-5-6-12-15-18(2)16-13-10-8-7-9-11-14-17-19(23-3)20(21)22/h4,7-8,18-19H,1,5-6,10,12-17H2,2-3H3,(H,21,22)/b8-7-/t18?,19-/m0/s1
InChIKey
KHBWVVURFCWYNT-YAALGORWSA-N
Compound name
(2S,7Z)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

320.23514 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.24242 181.1
[M+Na]+ 343.22436 185.5
[M-H]- 319.22786 177.8
[M+NH4]+ 338.26896 193.3
[M+K]+ 359.19830 180.8
[M+H-H2O]+ 303.23240 168.9
[M+HCOO]- 365.23334 192.5
[M+CH3COO]- 379.24899 213.8
[M+Na-2H]- 341.20981 176.9
[M]+ 320.23459 179.5
[M]- 320.23569 179.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.