CID 3103157

313967-18-9

Structural Information

Molecular Formula
C25H30N2O5
SMILES
CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)C3=CC=C(C=C3)[N+](=O)[O-])C(=O)OC4CCCCC4
InChI
InChI=1S/C25H30N2O5/c1-15-21(24(29)32-18-7-5-4-6-8-18)22(16-9-11-17(12-10-16)27(30)31)23-19(26-15)13-25(2,3)14-20(23)28/h9-12,18,22,26H,4-8,13-14H2,1-3H3
InChIKey
SWWVFYHSSOWZMF-UHFFFAOYSA-N
Compound name
cyclohexyl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

14
References

183
Patents

438.21548 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.222756 206.4
[M+Na]+ 461.204698 208.0
[M-H]- 437.208204 212.4
[M+NH4]+ 456.249303 214.8
[M+K]+ 477.178638 199.3
[M+H-H2O]+ 421.212740 200.4
[M+HCOO]- 483.213681 216.9
[M+CH3COO]- 497.229331 224.0
[M+Na-2H]- 459.190146 205.9
[M]+ 438.21493142 198.9
[M]- 438.21602858 198.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe