CID 171117718

21z-insignoic acid c

Structural Information

Molecular Formula
C26H46O4
SMILES
CC/C=C\CCCCCCCCCCCCCCC(CC(=O)/C=C/C(=O)O)OCC
InChI
InChI=1S/C26H46O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(30-4-2)23-24(27)21-22-26(28)29/h5-6,21-22,25H,3-4,7-20,23H2,1-2H3,(H,28,29)/b6-5-,22-21+
InChIKey
CNMHLOQRVFSLTR-REBCQANJSA-N
Compound name
(2E,21Z)-6-ethoxy-4-oxotetracosa-2,21-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.3396 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.34688 216.6
[M+Na]+ 445.32882 221.0
[M-H]- 421.33232 203.5
[M+NH4]+ 440.37342 215.2
[M+K]+ 461.30276 210.3
[M+H-H2O]+ 405.33686 208.7
[M+HCOO]- 467.33780 220.3
[M+CH3COO]- 481.35345 229.6
[M+Na-2H]- 443.31427 209.1
[M]+ 422.33905 213.1
[M]- 422.34015 213.1
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.