CID 460432

Mcs-687

Structural Information

Molecular Formula
C17H24ClN5O4
SMILES
CC(=O)N[C@@H](CCCNC(=O)N(CCCl)N=O)C(=O)NCC1=CC=CC=C1
InChI
InChI=1S/C17H24ClN5O4/c1-13(24)21-15(16(25)20-12-14-6-3-2-4-7-14)8-5-10-19-17(26)23(22-27)11-9-18/h2-4,6-7,15H,5,8-12H2,1H3,(H,19,26)(H,20,25)(H,21,24)/t15-/m0/s1
InChIKey
NYLLPNYPEUPHGG-HNNXBMFYSA-N
Compound name
(2S)-2-acetamido-N-benzyl-5-[[2-chloroethyl(nitroso)carbamoyl]amino]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

397.15167 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.15895 195.1
[M+Na]+ 420.14089 196.0
[M-H]- 396.14439 200.1
[M+NH4]+ 415.18549 206.0
[M+K]+ 436.11483 195.1
[M+H-H2O]+ 380.14893 186.2
[M+HCOO]- 442.14987 217.4
[M+CH3COO]- 456.16552 236.0
[M+Na-2H]- 418.12634 195.5
[M]+ 397.15112 199.6
[M]- 397.15222 199.6
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.