CID 3066628

110629-32-8

Structural Information

Molecular Formula
C27H31N5O
SMILES
CC1=CC(=NCCN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4)C(=C(N1O)C)C#N
InChI
InChI=1S/C27H31N5O/c1-21-19-26(25(20-28)22(2)32(21)33)29-13-14-30-15-17-31(18-16-30)27(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-12,19,27,33H,13-18H2,1-2H3
InChIKey
KUNCIYWCQMXLQO-UHFFFAOYSA-N
Compound name
4-[2-(4-benzhydrylpiperazin-1-yl)ethylimino]-1-hydroxy-2,6-dimethylpyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.25287 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.26015 211.2
[M+Na]+ 464.24209 217.0
[M-H]- 440.24559 215.0
[M+NH4]+ 459.28669 213.7
[M+K]+ 480.21603 207.0
[M+H-H2O]+ 424.25013 190.8
[M+HCOO]- 486.25107 221.6
[M+CH3COO]- 500.26672 215.2
[M+Na-2H]- 462.22754 209.3
[M]+ 441.25232 201.8
[M]- 441.25342 201.8
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

patents stripe