CID 3087454

114648-88-3

Structural Information

Molecular Formula
C24H33NO4
SMILES
CN1C2CCC1CC(C2)OC(=O)CC(C3=CC=CC=C3)C(=O)OC4CCCCC4
InChI
InChI=1S/C24H33NO4/c1-25-18-12-13-19(25)15-21(14-18)28-23(26)16-22(17-8-4-2-5-9-17)24(27)29-20-10-6-3-7-11-20/h2,4-5,8-9,18-22H,3,6-7,10-16H2,1H3
InChIKey
NCKFIMYMABLVAR-UHFFFAOYSA-N
Compound name
1-O-cyclohexyl 4-O-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenylbutanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.24097 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.24825 198.7
[M+Na]+ 422.23019 197.4
[M-H]- 398.23369 203.4
[M+NH4]+ 417.27479 210.0
[M+K]+ 438.20413 194.2
[M+H-H2O]+ 382.23823 189.2
[M+HCOO]- 444.23917 207.8
[M+CH3COO]- 458.25482 221.9
[M+Na-2H]- 420.21564 193.4
[M]+ 399.24042 193.3
[M]- 399.24152 193.3
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.