CID 46926220

Diaminobutyryl-citryl-ethanolamine

Structural Information

Molecular Formula
C12H21N3O8
SMILES
C(CNC(=O)CC(CC(=O)OCCN)(C(=O)O)O)C(C(=O)O)N
InChI
InChI=1S/C12H21N3O8/c13-2-4-23-9(17)6-12(22,11(20)21)5-8(16)15-3-1-7(14)10(18)19/h7,22H,1-6,13-14H2,(H,15,16)(H,18,19)(H,20,21)
InChIKey
LSPLPRKUZOPVTF-UHFFFAOYSA-N
Compound name
2-[2-[(3-amino-3-carboxypropyl)amino]-2-oxoethyl]-4-(2-aminoethoxy)-2-hydroxy-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

335.13287 Da
Monoisotopic Mass

-8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.14015 171.8
[M+Na]+ 358.12209 172.0
[M-H]- 334.12559 181.5
[M+NH4]+ 353.16669 174.1
[M+K]+ 374.09603 173.1
[M+H-H2O]+ 318.13013 164.8
[M+HCOO]- 380.13107 171.9
[M+CH3COO]- 394.14672 210.4
[M+Na-2H]- 356.10754 168.7
[M]+ 335.13232 169.7
[M]- 335.13342 169.7
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.