CID 3104608

292853-26-0

Structural Information

Molecular Formula
C22H25NO5
SMILES
CCOC(=O)C1=C(NC2=C(C1C3=CC4=C(C=C3)OCO4)C(=O)CC(C2)(C)C)C
InChI
InChI=1S/C22H25NO5/c1-5-26-21(25)18-12(2)23-14-9-22(3,4)10-15(24)20(14)19(18)13-6-7-16-17(8-13)28-11-27-16/h6-8,19,23H,5,9-11H2,1-4H3
InChIKey
RHTGBSHHSSJXAR-UHFFFAOYSA-N
Compound name
ethyl 4-(1,3-benzodioxol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.17328 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.180556 192.0
[M+Na]+ 406.162498 199.7
[M-H]- 382.166004 199.0
[M+NH4]+ 401.207103 205.0
[M+K]+ 422.136438 197.3
[M+H-H2O]+ 366.170540 184.5
[M+HCOO]- 428.171481 203.4
[M+CH3COO]- 442.187131 219.7
[M+Na-2H]- 404.147946 191.9
[M]+ 383.17273142 194.1
[M]- 383.17382858 194.1
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.