CID 13144123

N,n'-bis-pyrrolidonomethyl-diaza-18-crown-6

Structural Information

Molecular Formula
C22H40N4O6
SMILES
C1CC(=O)N(C1)CN2CCOCCOCCN(CCOCCOCC2)CN3CCCC3=O
InChI
InChI=1S/C22H40N4O6/c27-21-3-1-5-25(21)19-23-7-11-29-15-17-31-13-9-24(20-26-6-2-4-22(26)28)10-14-32-18-16-30-12-8-23/h1-20H2
InChIKey
BDQGEALVJXBPFK-UHFFFAOYSA-N
Compound name
1-[[16-[(2-oxopyrrolidin-1-yl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.2948 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.30208 200.1
[M+Na]+ 479.28402 197.5
[M-H]- 455.28752 203.6
[M+NH4]+ 474.32862 196.6
[M+K]+ 495.25796 200.7
[M+H-H2O]+ 439.29206 194.3
[M+HCOO]- 501.29300 201.6
[M+CH3COO]- 515.30865 203.1
[M+Na-2H]- 477.26947 190.8
[M]+ 456.29425 188.4
[M]- 456.29535 188.4
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.