CID 460459

Mcs-691

Structural Information

Molecular Formula
C21H33ClN4O3
SMILES
CCCN(CCCC[C@@H](C(=O)NCC1=CC=CC=C1)NC(=O)C)C(=O)NCCCl
InChI
InChI=1S/C21H33ClN4O3/c1-3-14-26(21(29)23-13-12-22)15-8-7-11-19(25-17(2)27)20(28)24-16-18-9-5-4-6-10-18/h4-6,9-10,19H,3,7-8,11-16H2,1-2H3,(H,23,29)(H,24,28)(H,25,27)/t19-/m0/s1
InChIKey
BGJULESIBIPZHE-IBGZPJMESA-N
Compound name
(2S)-2-acetamido-N-benzyl-6-[2-chloroethylcarbamoyl(propyl)amino]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

424.22412 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.23140 208.5
[M+Na]+ 447.21334 208.1
[M-H]- 423.21684 211.4
[M+NH4]+ 442.25794 218.2
[M+K]+ 463.18728 205.1
[M+H-H2O]+ 407.22138 199.8
[M+HCOO]- 469.22232 226.6
[M+CH3COO]- 483.23797 238.7
[M+Na-2H]- 445.19879 205.7
[M]+ 424.22357 212.6
[M]- 424.22467 212.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.