CID 116990

71042-71-2

Structural Information

Molecular Formula
C17H33NO5
SMILES
CCCCOC(=O)CCN(CCCO)CCC(=O)OCCCC
InChI
InChI=1S/C17H33NO5/c1-3-5-14-22-16(20)8-11-18(10-7-13-19)12-9-17(21)23-15-6-4-2/h19H,3-15H2,1-2H3
InChIKey
ANVCGYUJBUYFDC-UHFFFAOYSA-N
Compound name
butyl 3-[(3-butoxy-3-oxopropyl)-(3-hydroxypropyl)amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.23587 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.24315 185.8
[M+Na]+ 354.22509 187.3
[M-H]- 330.22859 184.1
[M+NH4]+ 349.26969 199.2
[M+K]+ 370.19903 187.0
[M+H-H2O]+ 314.23313 178.3
[M+HCOO]- 376.23407 205.6
[M+CH3COO]- 390.24972 214.3
[M+Na-2H]- 352.21054 183.7
[M]+ 331.23532 194.2
[M]- 331.23642 194.2
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.