CID 78210211

Icosabutate

Structural Information

Molecular Formula
C24H38O3
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CC)C(=O)O
InChI
InChI=1S/C24H38O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-23(4-2)24(25)26/h5-6,8-9,11-12,14-15,17-18,23H,3-4,7,10,13,16,19-22H2,1-2H3,(H,25,26)/b6-5-,9-8-,12-11-,15-14-,18-17-
InChIKey
VOGXDRFFBBLZBT-AAQCHOMXSA-N
Compound name
2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

5
References

505
Patents

374.2821 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.28938 201.7
[M+Na]+ 397.27132 202.7
[M-H]- 373.27482 197.7
[M+NH4]+ 392.31592 201.0
[M+K]+ 413.24526 195.6
[M+H-H2O]+ 357.27936 194.6
[M+HCOO]- 419.28030 212.5
[M+CH3COO]- 433.29595 217.6
[M+Na-2H]- 395.25677 196.5
[M]+ 374.28155 206.4
[M]- 374.28265 206.4
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

patents stripe