CID 9875868

1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-ol

Structural Information

Molecular Formula
C27H30N6O
SMILES
C1=CC=NC(=C1)CN(CC2=CC=CC=N2)CC(CN(CC3=CC=CC=N3)CC4=CC=CC=N4)O
InChI
InChI=1S/C27H30N6O/c34-27(21-32(17-23-9-1-5-13-28-23)18-24-10-2-6-14-29-24)22-33(19-25-11-3-7-15-30-25)20-26-12-4-8-16-31-26/h1-16,27,34H,17-22H2
InChIKey
XLUMWNJFCFABKI-UHFFFAOYSA-N
Compound name
1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

51
References

51
Patents

454.2481 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.25538 207.6
[M+Na]+ 477.23732 208.0
[M-H]- 453.24082 213.9
[M+NH4]+ 472.28192 208.3
[M+K]+ 493.21126 201.6
[M+H-H2O]+ 437.24536 191.9
[M+HCOO]- 499.24630 224.7
[M+CH3COO]- 513.26195 212.7
[M+Na-2H]- 475.22277 213.4
[M]+ 454.24755 207.0
[M]- 454.24865 207.0
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.