CID 491876

Chembl1916451

Structural Information

Molecular Formula
C29H22N2O
SMILES
CC1=CC=C(C=C1)C(C2=C3C=C(C=CN3C(=C2C4=CC=CC=C4)C5=CC=CC=C5)C#N)O
InChI
InChI=1S/C29H22N2O/c1-20-12-14-24(15-13-20)29(32)27-25-18-21(19-30)16-17-31(25)28(23-10-6-3-7-11-23)26(27)22-8-4-2-5-9-22/h2-18,29,32H,1H3
InChIKey
MCZXHKXBXXNROS-UHFFFAOYSA-N
Compound name
1-[hydroxy-(4-methylphenyl)methyl]-2,3-diphenylindolizine-7-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

414.17322 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.18050 213.4
[M+Na]+ 437.16244 224.5
[M-H]- 413.16594 221.1
[M+NH4]+ 432.20704 222.0
[M+K]+ 453.13638 211.4
[M+H-H2O]+ 397.17048 195.9
[M+HCOO]- 459.17142 228.8
[M+CH3COO]- 473.18707 220.3
[M+Na-2H]- 435.14789 211.9
[M]+ 414.17267 208.2
[M]- 414.17377 208.2
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.