CID 77405

3775-51-7

Structural Information

Molecular Formula
C16H29NO5
SMILES
CCCCCCCCCCCC(=O)N(CC(=O)O)CC(=O)O
InChI
InChI=1S/C16H29NO5/c1-2-3-4-5-6-7-8-9-10-11-14(18)17(12-15(19)20)13-16(21)22/h2-13H2,1H3,(H,19,20)(H,21,22)
InChIKey
PCNAKWUTWPAVMZ-UHFFFAOYSA-N
Compound name
2-[carboxymethyl(dodecanoyl)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

62
Patents

315.20456 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.21184 180.2
[M+Na]+ 338.19378 181.6
[M-H]- 314.19728 177.3
[M+NH4]+ 333.23838 193.2
[M+K]+ 354.16772 180.7
[M+H-H2O]+ 298.20182 173.2
[M+HCOO]- 360.20276 197.9
[M+CH3COO]- 374.21841 209.7
[M+Na-2H]- 336.17923 176.9
[M]+ 315.20401 184.9
[M]- 315.20511 184.9
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