CID 370693

Nsc644080

Structural Information

Molecular Formula
C22H33N5O4
SMILES
CCCN(CCCCC(C(=O)NCC1=CC=CC=C1)NC(=O)C)C(=O)N(CC=C)N=O
InChI
InChI=1S/C22H33N5O4/c1-4-14-26(22(30)27(25-31)15-5-2)16-10-9-13-20(24-18(3)28)21(29)23-17-19-11-7-6-8-12-19/h5-8,11-12,20H,2,4,9-10,13-17H2,1,3H3,(H,23,29)(H,24,28)
InChIKey
BJOIOOQNCUHQNP-UHFFFAOYSA-N
Compound name
2-acetamido-N-benzyl-6-[[nitroso(prop-2-enyl)carbamoyl]-propylamino]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

431.25327 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.26055 209.8
[M+Na]+ 454.24249 208.1
[M-H]- 430.24599 215.2
[M+NH4]+ 449.28709 218.8
[M+K]+ 470.21643 209.0
[M+H-H2O]+ 414.25053 198.8
[M+HCOO]- 476.25147 235.2
[M+CH3COO]- 490.26712 249.5
[M+Na-2H]- 452.22794 207.4
[M]+ 431.25272 214.1
[M]- 431.25382 214.1
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.