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]+ 403.29552 200.1
[M+Na]+ 425.27746 197.2
[M-H]- 401.28096 206.1
[M+NH4]+ 420.32206 207.5
[M+K]+ 441.25140 198.2
[M+H-H2O]+ 385.28550 189.5
[M+HCOO]- 447.28644 212.9
[M+CH3COO]- 461.30209 223.8
[M+Na-2H]- 423.26291 197.1
[M]+ 402.28769 191.9
[M]- 402.28879 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.