CID 46926272

Diaminobutyryl-citryl-ethanolamino-alpha-ketoglutarate

Structural Information

Molecular Formula
C17H25N3O12
SMILES
C1CC(N(C1=O)CCOC(=O)CC(CC(=O)NCCC(C(=O)O)N)(C(=O)O)O)(C(=O)O)O
InChI
InChI=1S/C17H25N3O12/c18-9(13(24)25)2-4-19-10(21)7-16(30,14(26)27)8-12(23)32-6-5-20-11(22)1-3-17(20,31)15(28)29/h9,30-31H,1-8,18H2,(H,19,21)(H,24,25)(H,26,27)(H,28,29)
InChIKey
VUKVSABSXJCFCP-UHFFFAOYSA-N
Compound name
1-[2-[5-[(3-amino-3-carboxypropyl)amino]-3-carboxy-3-hydroxy-5-oxopentanoyl]oxyethyl]-2-hydroxy-5-oxopyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

463.14383 Da
Monoisotopic Mass

-6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.15111 193.3
[M+Na]+ 486.13305 202.2
[M-H]- 462.13655 204.3
[M+NH4]+ 481.17765 198.0
[M+K]+ 502.10699 192.3
[M+H-H2O]+ 446.14109 186.9
[M+HCOO]- 508.14203 192.1
[M+CH3COO]- 522.15768 227.3
[M+Na-2H]- 484.11850 207.2
[M]+ 463.14328 186.6
[M]- 463.14438 186.6
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

No patent data available for this compound.