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

379
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 191.7
[M+Na]+ 375.25057 192.7
[M-H]- 351.25407 190.2
[M+NH4]+ 370.29517 203.2
[M+K]+ 391.22451 188.6
[M+H-H2O]+ 335.25861 184.5
[M+HCOO]- 397.25955 205.5
[M+CH3COO]- 411.27520 213.5
[M+Na-2H]- 373.23602 186.9
[M]+ 352.26080 193.2
[M]- 352.26190 193.2
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