CID 209430

19847-08-6

Structural Information

Molecular Formula
C27H48N4O4
SMILES
CN1CC2CCCC(C1)N2CCOC(=O)CCCCCC(=O)OCCN3C4CCCC3CN(C4)C
InChI
InChI=1S/C27H48N4O4/c1-28-18-22-8-6-9-23(19-28)30(22)14-16-34-26(32)12-4-3-5-13-27(33)35-17-15-31-24-10-7-11-25(31)21-29(2)20-24/h22-25H,3-21H2,1-2H3
InChIKey
FSRKGIHDPOXYCX-UHFFFAOYSA-N
Compound name
bis[2-(3-methyl-3,9-diazabicyclo[3.3.1]nonan-9-yl)ethyl] heptanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.36755 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.37483 227.1
[M+Na]+ 515.35677 223.5
[M-H]- 491.36027 221.8
[M+NH4]+ 510.40137 230.4
[M+K]+ 531.33071 219.0
[M+H-H2O]+ 475.36481 214.2
[M+HCOO]- 537.36575 224.5
[M+CH3COO]- 551.38140 244.4
[M+Na-2H]- 513.34222 221.5
[M]+ 492.36700 223.4
[M]- 492.36810 223.4
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.