CID 460434

Mcs-693

Structural Information

Molecular Formula
C18H26ClN5O4
SMILES
CC(=O)N[C@@H](CCCCNC(=O)N(CCCl)N=O)C(=O)NCC1=CC=CC=C1
InChI
InChI=1S/C18H26ClN5O4/c1-14(25)22-16(17(26)21-13-15-7-3-2-4-8-15)9-5-6-11-20-18(27)24(23-28)12-10-19/h2-4,7-8,16H,5-6,9-13H2,1H3,(H,20,27)(H,21,26)(H,22,25)/t16-/m0/s1
InChIKey
AZRMPLRFNYIFMG-INIZCTEOSA-N
Compound name
(2S)-2-acetamido-N-benzyl-6-[[2-chloroethyl(nitroso)carbamoyl]amino]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

411.16733 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.17461 199.5
[M+Na]+ 434.15655 200.0
[M-H]- 410.16005 204.3
[M+NH4]+ 429.20115 209.9
[M+K]+ 450.13049 198.9
[M+H-H2O]+ 394.16459 190.4
[M+HCOO]- 456.16553 221.4
[M+CH3COO]- 470.18118 238.9
[M+Na-2H]- 432.14200 199.4
[M]+ 411.16678 204.3
[M]- 411.16788 204.3
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.