CID 371365

Nsc645585

Structural Information

Molecular Formula
C19H25N5O4
SMILES
CC(=O)NC(CCCCNC(=O)N(CC#C)N=O)C(=O)NCC1=CC=CC=C1
InChI
InChI=1S/C19H25N5O4/c1-3-13-24(23-28)19(27)20-12-8-7-11-17(22-15(2)25)18(26)21-14-16-9-5-4-6-10-16/h1,4-6,9-10,17H,7-8,11-14H2,2H3,(H,20,27)(H,21,26)(H,22,25)
InChIKey
WKIQCAOTGDUJJJ-UHFFFAOYSA-N
Compound name
2-acetamido-N-benzyl-6-[[nitroso(prop-2-ynyl)carbamoyl]amino]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

387.19064 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.19792 198.8
[M+Na]+ 410.17986 200.4
[M-H]- 386.18336 201.0
[M+NH4]+ 405.22446 207.2
[M+K]+ 426.15380 199.7
[M+H-H2O]+ 370.18790 182.6
[M+HCOO]- 432.18884 217.9
[M+CH3COO]- 446.20449 239.1
[M+Na-2H]- 408.16531 196.9
[M]+ 387.19009 194.5
[M]- 387.19119 194.5
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.