CID 13965212

11(e)-(3,4-dimethyl-5-(pent-1-en-1-yl)furan-2-yl)-undecanoic acid

Structural Information

Molecular Formula
C22H36O3
SMILES
CCC/C=C/C1=C(C(=C(O1)CCCCCCCCCCC(=O)O)C)C
InChI
InChI=1S/C22H36O3/c1-4-5-12-15-20-18(2)19(3)21(25-20)16-13-10-8-6-7-9-11-14-17-22(23)24/h12,15H,4-11,13-14,16-17H2,1-3H3,(H,23,24)/b15-12+
InChIKey
JDPJNLGDCVKZFL-NTCAYCPXSA-N
Compound name
11-[3,4-dimethyl-5-[(E)-pent-1-enyl]furan-2-yl]undecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.26645 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.27373 193.3
[M+Na]+ 371.25567 197.7
[M-H]- 347.25917 194.8
[M+NH4]+ 366.30027 207.0
[M+K]+ 387.22961 193.5
[M+H-H2O]+ 331.26371 186.6
[M+HCOO]- 393.26465 211.8
[M+CH3COO]- 407.28030 215.8
[M+Na-2H]- 369.24112 189.5
[M]+ 348.26590 200.7
[M]- 348.26700 200.7
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.