CID 6421261

2734-47-6

Structural Information

Molecular Formula
C21H32O2
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC
InChI
InChI=1S/C21H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h4-5,7-8,10-11,13-14,16-17H,3,6,9,12,15,18-20H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-
InChIKey
QWDCYFDDFPWISL-JEBPEJKESA-N
Compound name
methyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

975
Patents

316.24023 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.24751 184.6
[M+Na]+ 339.22945 187.7
[M-H]- 315.23295 182.7
[M+NH4]+ 334.27405 199.5
[M+K]+ 355.20339 181.4
[M+H-H2O]+ 299.23749 178.0
[M+HCOO]- 361.23843 204.4
[M+CH3COO]- 375.25408 207.9
[M+Na-2H]- 337.21490 182.8
[M]+ 316.23968 189.3
[M]- 316.24078 189.3
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