CID 3064643

Brn 5824313

Structural Information

Molecular Formula
C13H22N2O6
SMILES
CCC(C)N(CC(=O)O)C(=O)CCCC(=O)NCC(=O)O
InChI
InChI=1S/C13H22N2O6/c1-3-9(2)15(8-13(20)21)11(17)6-4-5-10(16)14-7-12(18)19/h9H,3-8H2,1-2H3,(H,14,16)(H,18,19)(H,20,21)
InChIKey
SNOWTASDPTZTQY-UHFFFAOYSA-N
Compound name
2-[[5-[butan-2-yl(carboxymethyl)amino]-5-oxopentanoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.1478 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.15508 171.3
[M+Na]+ 325.13702 172.9
[M-H]- 301.14052 169.1
[M+NH4]+ 320.18162 184.1
[M+K]+ 341.11096 174.0
[M+H-H2O]+ 285.14506 164.4
[M+HCOO]- 347.14600 189.5
[M+CH3COO]- 361.16165 208.7
[M+Na-2H]- 323.12247 167.5
[M]+ 302.14725 173.3
[M]- 302.14835 173.3
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.