CID 460461

Mcs-694

Structural Information

Molecular Formula
C21H32ClN5O4
SMILES
CCCN(CCCC[C@@H](C(=O)NCC1=CC=CC=C1)NC(=O)C)C(=O)N(CCCl)N=O
InChI
InChI=1S/C21H32ClN5O4/c1-3-13-26(21(30)27(25-31)15-12-22)14-8-7-11-19(24-17(2)28)20(29)23-16-18-9-5-4-6-10-18/h4-6,9-10,19H,3,7-8,11-16H2,1-2H3,(H,23,29)(H,24,28)/t19-/m0/s1
InChIKey
ASCDYYZLLAECJM-IBGZPJMESA-N
Compound name
(2S)-2-acetamido-N-benzyl-6-[[2-chloroethyl(nitroso)carbamoyl]-propylamino]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

453.2143 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.22158 214.0
[M+Na]+ 476.20352 213.4
[M-H]- 452.20702 219.7
[M+NH4]+ 471.24812 223.3
[M+K]+ 492.17746 213.1
[M+H-H2O]+ 436.21156 204.3
[M+HCOO]- 498.21250 235.4
[M+CH3COO]- 512.22815 250.6
[M+Na-2H]- 474.18897 211.7
[M]+ 453.21375 221.2
[M]- 453.21485 221.2
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.