CID 10971267

Chembl2304268

Structural Information

Molecular Formula
C23H38O5
SMILES
CC(CCCCC=C)CCC/C=C\C#CCC[C@@H](C(=O)OC[C@H](CO)O)OC
InChI
InChI=1S/C23H38O5/c1-4-5-6-12-15-20(2)16-13-10-8-7-9-11-14-17-22(27-3)23(26)28-19-21(25)18-24/h4,7-8,20-22,24-25H,1,5-6,10,12-19H2,2-3H3/b8-7-/t20?,21-,22-/m0/s1
InChIKey
ZOURGFUMJSSZCY-OSUNMIFHSA-N
Compound name
[(2S)-2,3-dihydroxypropyl] (2S,7Z)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

394.2719 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.27918 198.9
[M+Na]+ 417.26112 201.4
[M-H]- 393.26462 193.8
[M+NH4]+ 412.30572 209.7
[M+K]+ 433.23506 197.1
[M+H-H2O]+ 377.26916 186.3
[M+HCOO]- 439.27010 212.0
[M+CH3COO]- 453.28575 223.1
[M+Na-2H]- 415.24657 192.0
[M]+ 394.27135 198.6
[M]- 394.27245 198.6
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.