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]+ 384.18056 192.0
[M+Na]+ 406.16250 199.7
[M-H]- 382.16600 199.0
[M+NH4]+ 401.20710 205.0
[M+K]+ 422.13644 197.3
[M+H-H2O]+ 366.17054 184.5
[M+HCOO]- 428.17148 203.4
[M+CH3COO]- 442.18713 219.7
[M+Na-2H]- 404.14795 191.9
[M]+ 383.17273 194.1
[M]- 383.17383 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.