CID 460425

Mcs-666

Structural Information

Molecular Formula
C17H26N4O3
SMILES
CC(=O)N[C@@H](CCCCNC(=O)NC)C(=O)NCC1=CC=CC=C1
InChI
InChI=1S/C17H26N4O3/c1-13(22)21-15(10-6-7-11-19-17(24)18-2)16(23)20-12-14-8-4-3-5-9-14/h3-5,8-9,15H,6-7,10-12H2,1-2H3,(H,20,23)(H,21,22)(H2,18,19,24)/t15-/m0/s1
InChIKey
UJIJNLCIYNLCHJ-HNNXBMFYSA-N
Compound name
(2S)-2-acetamido-N-benzyl-6-(methylcarbamoylamino)hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

334.2005 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.207776 182.8
[M+Na]+ 357.189718 183.1
[M-H]- 333.193224 185.0
[M+NH4]+ 352.234323 194.6
[M+K]+ 373.163658 181.6
[M+H-H2O]+ 317.197760 173.7
[M+HCOO]- 379.198701 206.0
[M+CH3COO]- 393.214351 220.4
[M+Na-2H]- 355.175166 183.2
[M]+ 334.19995142 181.8
[M]- 334.20104858 181.8
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

No patent data available for this compound.