CID 23390006

Sodium capryloyl glutamate

Structural Information

Molecular Formula
C13H23NO5
SMILES
CCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C13H23NO5/c1-2-3-4-5-6-7-11(15)14-10(13(18)19)8-9-12(16)17/h10H,2-9H2,1H3,(H,14,15)(H,16,17)(H,18,19)/t10-/m0/s1
InChIKey
JCQLZKNHLVROBO-JTQLQIEISA-N
Compound name
(2S)-2-(octanoylamino)pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1360
Patents

273.15762 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.16490 167.0
[M+Na]+ 296.14684 169.3
[M-H]- 272.15034 163.3
[M+NH4]+ 291.19144 181.0
[M+K]+ 312.12078 168.2
[M+H-H2O]+ 256.15488 160.8
[M+HCOO]- 318.15582 184.3
[M+CH3COO]- 332.17147 198.4
[M+Na-2H]- 294.13229 164.7
[M]+ 273.15707 168.7
[M]- 273.15817 168.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe