CID 11758220

Dicetyl l-glutaminate p-toluenesulfonate

Structural Information

Molecular Formula
C37H73NO4
SMILES
CCCCCCCCCCCCCCCCOC(=O)CC[C@@H](C(=O)OCCCCCCCCCCCCCCCC)N
InChI
InChI=1S/C37H73NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-41-36(39)32-31-35(38)37(40)42-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3/t35-/m0/s1
InChIKey
GFLUXDVSARFPMX-DHUJRADRSA-N
Compound name
dihexadecyl (2S)-2-aminopentanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

595.55396 Da
Monoisotopic Mass

14.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.56124 262.7
[M+Na]+ 618.54318 269.4
[M-H]- 594.54668 249.7
[M+NH4]+ 613.58778 264.1
[M+K]+ 634.51712 270.1
[M+H-H2O]+ 578.55122 262.1
[M+HCOO]- 640.55216 262.9
[M+CH3COO]- 654.56781 269.1
[M+Na-2H]- 616.52863 246.1
[M]+ 595.55341 259.8
[M]- 595.55451 259.8
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