CID 460431

Mcs-684

Structural Information

Molecular Formula
C17H25ClN4O3
SMILES
CC(=O)N[C@@H](CCCNC(=O)NCCCl)C(=O)NCC1=CC=CC=C1
InChI
InChI=1S/C17H25ClN4O3/c1-13(23)22-15(8-5-10-19-17(25)20-11-9-18)16(24)21-12-14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-12H2,1H3,(H,21,24)(H,22,23)(H2,19,20,25)/t15-/m0/s1
InChIKey
RVXMYXXPOMDMDE-HNNXBMFYSA-N
Compound name
(2S)-2-acetamido-N-benzyl-5-(2-chloroethylcarbamoylamino)pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

368.16153 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.16881 189.7
[M+Na]+ 391.15075 190.8
[M-H]- 367.15425 191.8
[M+NH4]+ 386.19535 201.0
[M+K]+ 407.12469 187.3
[M+H-H2O]+ 351.15879 181.8
[M+HCOO]- 413.15973 208.6
[M+CH3COO]- 427.17538 223.9
[M+Na-2H]- 389.13620 189.7
[M]+ 368.16098 191.0
[M]- 368.16208 191.0
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.