CID 5284442

Isbogrel

Structural Information

Molecular Formula
C18H19NO2
SMILES
C1=CC=C(C=C1)/C(=C\CCCCC(=O)O)/C2=CN=CC=C2
InChI
InChI=1S/C18H19NO2/c20-18(21)12-6-2-5-11-17(15-8-3-1-4-9-15)16-10-7-13-19-14-16/h1,3-4,7-11,13-14H,2,5-6,12H2,(H,20,21)/b17-11+
InChIKey
UWPBQLKEHGGKKD-GZTJUZNOSA-N
Compound name
(E)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

40
References

1038
Patents

281.14157 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.14885 168.0
[M+Na]+ 304.13079 172.3
[M-H]- 280.13429 170.8
[M+NH4]+ 299.17539 180.9
[M+K]+ 320.10473 167.2
[M+H-H2O]+ 264.13883 159.1
[M+HCOO]- 326.13977 186.9
[M+CH3COO]- 340.15542 197.5
[M+Na-2H]- 302.11624 171.0
[M]+ 281.14102 167.1
[M]- 281.14212 167.1
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