CID 554084

Cyclopropanebutanoic acid, 2-[[2-[[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]methyl]cyclopropyl]methyl]-, methyl ester

Structural Information

Molecular Formula
C25H42O2
SMILES
CCCCCC1CC1CC2CC2CC3CC3CC4CC4CCCC(=O)OC
InChI
InChI=1S/C25H42O2/c1-3-4-5-7-17-10-19(17)12-21-14-23(21)16-24-15-22(24)13-20-11-18(20)8-6-9-25(26)27-2/h17-24H,3-16H2,1-2H3
InChIKey
FAQZFJDTUMBJQS-UHFFFAOYSA-N
Compound name
methyl 4-[2-[[2-[[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]methyl]cyclopropyl]methyl]cyclopropyl]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

374.31848 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.325756 192.9
[M+Na]+ 397.307698 189.7
[M-H]- 373.311204 197.8
[M+NH4]+ 392.352303 186.7
[M+K]+ 413.281638 190.5
[M+H-H2O]+ 357.315740 189.0
[M+HCOO]- 419.316681 199.3
[M+CH3COO]- 433.332331 241.0
[M+Na-2H]- 395.293146 184.5
[M]+ 374.31793142 197.6
[M]- 374.31902858 197.6
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