CID 3075212

172800-02-1

Structural Information

Molecular Formula
C24H38N2O3
SMILES
CCCCOC1=CC=CC=C1NC(=O)O[C@@H]2CCCCC[C@H]2CN3CCCCC3
InChI
InChI=1S/C24H38N2O3/c1-2-3-18-28-23-15-9-8-13-21(23)25-24(27)29-22-14-7-4-6-12-20(22)19-26-16-10-5-11-17-26/h8-9,13,15,20,22H,2-7,10-12,14,16-19H2,1H3,(H,25,27)/t20-,22+/m0/s1
InChIKey
PVYUWOUOESMQJP-RBBKRZOGSA-N
Compound name
[(1R,2S)-2-(piperidin-1-ylmethyl)cycloheptyl] N-(2-butoxyphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.28824 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.295516 200.1
[M+Na]+ 425.277458 197.2
[M-H]- 401.280964 206.1
[M+NH4]+ 420.322063 207.5
[M+K]+ 441.251398 198.2
[M+H-H2O]+ 385.285500 189.5
[M+HCOO]- 447.286441 212.9
[M+CH3COO]- 461.302091 223.8
[M+Na-2H]- 423.262906 197.1
[M]+ 402.28769142 191.9
[M]- 402.28878858 191.9
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.