CID 46862738

(2s)-2-[(e)-17-methyloctadec-9-en-5,7-diynoyl]oxypropanoic acid

Structural Information

Molecular Formula
C22H32O4
SMILES
C[C@@H](C(=O)O)OC(=O)CCCC#CC#C/C=C/CCCCCCC(C)C
InChI
InChI=1S/C22H32O4/c1-19(2)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-21(23)26-20(3)22(24)25/h4-5,19-20H,7,9,11,13-18H2,1-3H3,(H,24,25)/b5-4+/t20-/m0/s1
InChIKey
DSADWXLBBLJYHL-SGSXCFNPSA-N
Compound name
(2S)-2-[(E)-17-methyloctadec-9-en-5,7-diynoyl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.23007 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.237346 187.4
[M+Na]+ 383.219288 193.1
[M-H]- 359.222794 186.2
[M+NH4]+ 378.263893 195.4
[M+K]+ 399.193228 188.8
[M+H-H2O]+ 343.227330 173.0
[M+HCOO]- 405.228271 192.1
[M+CH3COO]- 419.243921 229.3
[M+Na-2H]- 381.204736 181.7
[M]+ 360.22952142 182.2
[M]- 360.23061858 182.2
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.