CID 135771885

Chembl227437

Structural Information

Molecular Formula
C25H26N4O
SMILES
C1C2CC3CC1CC(C2)(C3)C4=CC(=NC5=CC=CC=C54)C(=O)N/N=C/C6=CC=CN6
InChI
InChI=1S/C25H26N4O/c30-24(29-27-15-19-4-3-7-26-19)23-11-21(20-5-1-2-6-22(20)28-23)25-12-16-8-17(13-25)10-18(9-16)14-25/h1-7,11,15-18,26H,8-10,12-14H2,(H,29,30)/b27-15+
InChIKey
IMFXNFWSQRLLKL-JFLMPSFJSA-N
Compound name
4-(1-adamantyl)-N-[(E)-1H-pyrrol-2-ylmethylideneamino]quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

398.21066 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.21794 178.0
[M+Na]+ 421.19988 179.1
[M-H]- 397.20338 177.4
[M+NH4]+ 416.24448 194.4
[M+K]+ 437.17382 172.3
[M+H-H2O]+ 381.20792 165.7
[M+HCOO]- 443.20886 184.8
[M+CH3COO]- 457.22451 183.6
[M+Na-2H]- 419.18533 187.5
[M]+ 398.21011 177.3
[M]- 398.21121 177.3
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.