CID 5915914

Nsc617614

Structural Information

Molecular Formula
C24H38Cl3NO4
SMILES
CCCCCC1CCCC2C1CCC(N2C(=O)OC(C)C(Cl)(Cl)Cl)CC/C=C/C(=O)OC
InChI
InChI=1S/C24H38Cl3NO4/c1-4-5-6-10-18-11-9-13-21-20(18)16-15-19(12-7-8-14-22(29)31-3)28(21)23(30)32-17(2)24(25,26)27/h8,14,17-21H,4-7,9-13,15-16H2,1-3H3/b14-8+
InChIKey
PZGAYAFKRGTWFJ-RIYZIHGNSA-N
Compound name
1,1,1-trichloropropan-2-yl 2-[(E)-5-methoxy-5-oxopent-3-enyl]-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

509.18665 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.19393 218.1
[M+Na]+ 532.17587 220.0
[M-H]- 508.17937 217.1
[M+NH4]+ 527.22047 226.4
[M+K]+ 548.14981 213.9
[M+H-H2O]+ 492.18391 212.8
[M+HCOO]- 554.18485 211.8
[M+CH3COO]- 568.20050 237.9
[M+Na-2H]- 530.16132 211.4
[M]+ 509.18610 221.4
[M]- 509.18720 221.4
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.