CID 24838517

Brn 5832193

Structural Information

Molecular Formula
C12H18N4O8
SMILES
C(CC(=O)N(CC(=O)O)C(=O)CN)C(=O)N(CC(=O)O)C(=O)CN
InChI
InChI=1S/C12H18N4O8/c13-3-9(19)15(5-11(21)22)7(17)1-2-8(18)16(6-12(23)24)10(20)4-14/h1-6,13-14H2,(H,21,22)(H,23,24)
InChIKey
UBNYSPNFSJJPKD-UHFFFAOYSA-N
Compound name
2-[(2-aminoacetyl)-[4-[(2-aminoacetyl)-(carboxymethyl)amino]-4-oxobutanoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.11246 Da
Monoisotopic Mass

-8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.11974 175.1
[M+Na]+ 369.10168 197.7
[M-H]- 345.10518 196.2
[M+NH4]+ 364.14628 191.8
[M+K]+ 385.07562 179.4
[M+H-H2O]+ 329.10972 167.1
[M+HCOO]- 391.11066 176.8
[M+CH3COO]- 405.12631 222.0
[M+Na-2H]- 367.08713 169.2
[M]+ 346.11191 172.4
[M]- 346.11301 172.4
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.