CID 6449692

6-(5-(1-propenyl)-11h-benzo(5,6)cyclohepta(1,2-c)pyridin-11-ylidene)hexanoic acid

Structural Information

Molecular Formula
C23H23NO2
SMILES
C/C=C/C1=CC2=CC=CC=C2/C(=C\CCCCC(=O)O)/C3=C1C=CN=C3
InChI
InChI=1S/C23H23NO2/c1-2-8-17-15-18-9-6-7-10-19(18)21(11-4-3-5-12-23(25)26)22-16-24-14-13-20(17)22/h2,6-11,13-16H,3-5,12H2,1H3,(H,25,26)/b8-2+,21-11+
InChIKey
QIOHYRIBSZXBHF-BZEAQPNJSA-N
Compound name
(6E)-6-[9-[(E)-prop-1-enyl]-5-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-ylidene]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.17288 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.18016 183.5
[M+Na]+ 368.16210 189.5
[M-H]- 344.16560 186.9
[M+NH4]+ 363.20670 196.3
[M+K]+ 384.13604 186.6
[M+H-H2O]+ 328.17014 176.8
[M+HCOO]- 390.17108 199.8
[M+CH3COO]- 404.18673 213.1
[M+Na-2H]- 366.14755 186.5
[M]+ 345.17233 182.5
[M]- 345.17343 182.5
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.