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]+ 335.20778 182.8
[M+Na]+ 357.18972 183.1
[M-H]- 333.19322 185.0
[M+NH4]+ 352.23432 194.6
[M+K]+ 373.16366 181.6
[M+H-H2O]+ 317.19776 173.7
[M+HCOO]- 379.19870 206.0
[M+CH3COO]- 393.21435 220.4
[M+Na-2H]- 355.17517 183.2
[M]+ 334.19995 181.8
[M]- 334.20105 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.