CID 146247

N,n'-bis(1-decylnipecotoyl)piperazine dihydriodide

Structural Information

Molecular Formula
C36H68N4O2
SMILES
CCCCCCCCCCN1CCCC(C1)C(=O)N2CCN(CC2)C(=O)C3CCCN(C3)CCCCCCCCCC
InChI
InChI=1S/C36H68N4O2/c1-3-5-7-9-11-13-15-17-23-37-25-19-21-33(31-37)35(41)39-27-29-40(30-28-39)36(42)34-22-20-26-38(32-34)24-18-16-14-12-10-8-6-4-2/h33-34H,3-32H2,1-2H3
InChIKey
IVCWGAIYDLMKAJ-UHFFFAOYSA-N
Compound name
[4-(1-decylpiperidine-3-carbonyl)piperazin-1-yl]-(1-decylpiperidin-3-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

62
Patents

588.53424 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.54152 259.5
[M+Na]+ 611.52346 251.0
[M-H]- 587.52696 256.8
[M+NH4]+ 606.56806 255.6
[M+K]+ 627.49740 243.7
[M+H-H2O]+ 571.53150 244.0
[M+HCOO]- 633.53244 257.8
[M+CH3COO]- 647.54809 262.1
[M+Na-2H]- 609.50891 245.5
[M]+ 588.53369 253.5
[M]- 588.53479 253.5
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

patents stripe