CID 44150648

70776-18-0

Structural Information

Molecular Formula
C16H31N2O6
SMILES
CCCCCCCC(=O)NCC[N+](CCO)(CC(=O)O)CC(=O)O
InChI
InChI=1S/C16H30N2O6/c1-2-3-4-5-6-7-14(20)17-8-9-18(10-11-19,12-15(21)22)13-16(23)24/h19H,2-13H2,1H3,(H2-,17,20,21,22,23,24)/p+1
InChIKey
CHZXGLMJPORNHI-UHFFFAOYSA-O
Compound name
bis(carboxymethyl)-(2-hydroxyethyl)-[2-(octanoylamino)ethyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.2182 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.22548 181.6
[M+Na]+ 370.20742 204.9
[M-H]- 346.21092 198.6
[M+NH4]+ 365.25202 197.6
[M+K]+ 386.18136 175.1
[M+H-H2O]+ 330.21546 177.7
[M+HCOO]- 392.21640 206.0
[M+CH3COO]- 406.23205 206.1
[M+Na-2H]- 368.19287 183.6
[M]+ 347.21765 192.3
[M]- 347.21875 192.3
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.