CID 103056

64972-19-6

Structural Information

Molecular Formula
C19H37NO5
SMILES
CCCCCCCCCCOCCCN(CCC(=O)O)CCC(=O)O
InChI
InChI=1S/C19H37NO5/c1-2-3-4-5-6-7-8-9-16-25-17-10-13-20(14-11-18(21)22)15-12-19(23)24/h2-17H2,1H3,(H,21,22)(H,23,24)
InChIKey
XNUNKAMICLSTHQ-UHFFFAOYSA-N
Compound name
3-[2-carboxyethyl(3-decoxypropyl)amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

25
Patents

359.26718 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.27446 194.3
[M+Na]+ 382.25640 194.3
[M-H]- 358.25990 190.7
[M+NH4]+ 377.30100 205.1
[M+K]+ 398.23034 192.7
[M+H-H2O]+ 342.26444 186.5
[M+HCOO]- 404.26538 209.8
[M+CH3COO]- 418.28103 219.0
[M+Na-2H]- 380.24185 190.7
[M]+ 359.26663 201.6
[M]- 359.26773 201.6
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

patents stripe