CID 460433

Mcs-690

Structural Information

Molecular Formula
C18H27ClN4O3
SMILES
CC(=O)N[C@@H](CCCCNC(=O)NCCCl)C(=O)NCC1=CC=CC=C1
InChI
InChI=1S/C18H27ClN4O3/c1-14(24)23-16(9-5-6-11-20-18(26)21-12-10-19)17(25)22-13-15-7-3-2-4-8-15/h2-4,7-8,16H,5-6,9-13H2,1H3,(H,22,25)(H,23,24)(H2,20,21,26)/t16-/m0/s1
InChIKey
BNDQJOKGSNLGRU-INIZCTEOSA-N
Compound name
(2S)-2-acetamido-N-benzyl-6-(2-chloroethylcarbamoylamino)hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

382.17715 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.18443 194.1
[M+Na]+ 405.16637 194.7
[M-H]- 381.16987 196.0
[M+NH4]+ 400.21097 204.8
[M+K]+ 421.14031 191.0
[M+H-H2O]+ 365.17441 185.9
[M+HCOO]- 427.17535 212.6
[M+CH3COO]- 441.19100 226.8
[M+Na-2H]- 403.15182 193.6
[M]+ 382.17660 195.7
[M]- 382.17770 195.7
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.