CID 3088170

N-(beta-alanyl)aza-15-crown-5 hydrochloride

Structural Information

Molecular Formula
C13H26N2O5
SMILES
C1COCCOCCOCCOCCN1C(=O)CCN
InChI
InChI=1S/C13H26N2O5/c14-2-1-13(16)15-3-5-17-7-9-19-11-12-20-10-8-18-6-4-15/h1-12,14H2
InChIKey
UVUJUXGQLFHLEQ-UHFFFAOYSA-N
Compound name
3-amino-1-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.18417 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.191446 170.7
[M+Na]+ 313.173388 170.9
[M-H]- 289.176894 171.6
[M+NH4]+ 308.217993 174.9
[M+K]+ 329.147328 175.3
[M+H-H2O]+ 273.181430 166.3
[M+HCOO]- 335.182371 180.9
[M+CH3COO]- 349.198021 191.9
[M+Na-2H]- 311.158836 172.9
[M]+ 290.18362142 162.8
[M]- 290.18471858 162.8
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.