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]+ 361.23735 187.4
[M+Na]+ 383.21929 193.1
[M-H]- 359.22279 186.2
[M+NH4]+ 378.26389 195.4
[M+K]+ 399.19323 188.8
[M+H-H2O]+ 343.22733 173.0
[M+HCOO]- 405.22827 192.1
[M+CH3COO]- 419.24392 229.3
[M+Na-2H]- 381.20474 181.7
[M]+ 360.22952 182.2
[M]- 360.23062 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.