CID 500112

Nsc646937

Structural Information

Molecular Formula
C27H34N4O3
SMILES
CC1CCCN(C1)N=NC2=CC=C(C=C2)C(C3=CC=CC=C3)(C(=O)OC4CN5CCC4CC5)O
InChI
InChI=1S/C27H34N4O3/c1-20-6-5-15-31(18-20)29-28-24-11-9-23(10-12-24)27(33,22-7-3-2-4-8-22)26(32)34-25-19-30-16-13-21(25)14-17-30/h2-4,7-12,20-21,25,33H,5-6,13-19H2,1H3
InChIKey
SZTCVIJRGVLUNV-UHFFFAOYSA-N
Compound name
1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-[4-[(3-methylpiperidin-1-yl)diazenyl]phenyl]-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.2631 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.27038 200.6
[M+Na]+ 485.25232 197.4
[M-H]- 461.25582 201.9
[M+NH4]+ 480.29692 208.6
[M+K]+ 501.22626 194.0
[M+H-H2O]+ 445.26036 188.1
[M+HCOO]- 507.26130 205.1
[M+CH3COO]- 521.27695 203.9
[M+Na-2H]- 483.23777 208.2
[M]+ 462.26255 197.2
[M]- 462.26365 197.2
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.