CID 13241589

Unii-1ud4u3rd9m

Structural Information

Molecular Formula
C21H36O4
SMILES
CCCCCCC1CC(C(C=C1)CCCCCCCC(=O)O)C(=O)O
InChI
InChI=1S/C21H36O4/c1-2-3-4-8-11-17-14-15-18(19(16-17)21(24)25)12-9-6-5-7-10-13-20(22)23/h14-15,17-19H,2-13,16H2,1H3,(H,22,23)(H,24,25)
InChIKey
JMUKALCRCFJQTI-UHFFFAOYSA-N
Compound name
2-(7-carboxyheptyl)-5-hexylcyclohex-3-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

374
Patents

352.26135 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.26863 191.0
[M+Na]+ 375.25057 197.8
[M+NH4]+ 370.29517 195.2
[M+K]+ 391.22451 191.9
[M-H]- 351.25407 189.6
[M+Na-2H]- 373.23602 190.4
[M]+ 352.26080 191.0
[M]- 352.26190 191.0
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

patents stripe