CID 13963866

57818-41-4

Structural Information

Molecular Formula
C20H34O3
SMILES
CCCC1=C(C(=C(O1)CCCCCCCCCCC(=O)O)C)C
InChI
InChI=1S/C20H34O3/c1-4-13-18-16(2)17(3)19(23-18)14-11-9-7-5-6-8-10-12-15-20(21)22/h4-15H2,1-3H3,(H,21,22)
InChIKey
HDHYFCAMRUJRJJ-UHFFFAOYSA-N
Compound name
11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

322.2508 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.25808 185.4
[M+Na]+ 345.24002 190.3
[M-H]- 321.24352 187.2
[M+NH4]+ 340.28462 200.2
[M+K]+ 361.21396 187.2
[M+H-H2O]+ 305.24806 179.0
[M+HCOO]- 367.24900 204.3
[M+CH3COO]- 381.26465 211.3
[M+Na-2H]- 343.22547 182.7
[M]+ 322.25025 192.8
[M]- 322.25135 192.8
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