CID 3072676

143673-89-6

Structural Information

Molecular Formula
C13H22N2O6
SMILES
C(CCCC(=O)NCC(=O)O)CCCC(=O)NCC(=O)O
InChI
InChI=1S/C13H22N2O6/c16-10(14-8-12(18)19)6-4-2-1-3-5-7-11(17)15-9-13(20)21/h1-9H2,(H,14,16)(H,15,17)(H,18,19)(H,20,21)
InChIKey
BTNOMERAILJNMK-UHFFFAOYSA-N
Compound name
2-[[9-(carboxymethylamino)-9-oxononanoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

478
Patents

302.1478 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.15508 170.8
[M+Na]+ 325.13702 172.4
[M-H]- 301.14052 167.0
[M+NH4]+ 320.18162 183.1
[M+K]+ 341.11096 171.5
[M+H-H2O]+ 285.14506 163.8
[M+HCOO]- 347.14600 189.5
[M+CH3COO]- 361.16165 204.5
[M+Na-2H]- 323.12247 169.0
[M]+ 302.14725 172.2
[M]- 302.14835 172.2
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

patents stripe