CID 6247103

380574-32-3

Structural Information

Molecular Formula
C23H21NO5
SMILES
COC1=CC(=CC(=C1OC)OC)/C=C/2\CCC3=C(C4=CC=CC=C4N=C23)C(=O)O
InChI
InChI=1S/C23H21NO5/c1-27-18-11-13(12-19(28-2)22(18)29-3)10-14-8-9-16-20(23(25)26)15-6-4-5-7-17(15)24-21(14)16/h4-7,10-12H,8-9H2,1-3H3,(H,25,26)/b14-10+
InChIKey
KRBNMJWDYSYQPX-GXDHUFHOSA-N
Compound name
(3E)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

391.14197 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.14925 193.1
[M+Na]+ 414.13119 201.5
[M-H]- 390.13469 199.5
[M+NH4]+ 409.17579 206.4
[M+K]+ 430.10513 196.6
[M+H-H2O]+ 374.13923 184.5
[M+HCOO]- 436.14017 210.3
[M+CH3COO]- 450.15582 221.2
[M+Na-2H]- 412.11664 193.1
[M]+ 391.14142 198.0
[M]- 391.14252 198.0
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

No patent data available for this compound.