CID 494358

Nsc617331

Structural Information

Molecular Formula
C22H38Cl3NO3
SMILES
CCCCCC1CCCC2C1CCC(N2C(=O)OCC(Cl)(Cl)Cl)CCCCCO
InChI
InChI=1S/C22H38Cl3NO3/c1-2-3-5-9-17-10-8-12-20-19(17)14-13-18(11-6-4-7-15-27)26(20)21(28)29-16-22(23,24)25/h17-20,27H,2-16H2,1H3
InChIKey
VYELSCUPADJVEZ-UHFFFAOYSA-N
Compound name
2,2,2-trichloroethyl 2-(5-hydroxypentyl)-5-pentyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.19174 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.19902 212.2
[M+Na]+ 492.18096 214.3
[M-H]- 468.18446 209.6
[M+NH4]+ 487.22556 221.4
[M+K]+ 508.15490 207.2
[M+H-H2O]+ 452.18900 206.6
[M+HCOO]- 514.18994 206.0
[M+CH3COO]- 528.20559 229.3
[M+Na-2H]- 490.16641 207.4
[M]+ 469.19119 213.8
[M]- 469.19229 213.8
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.