CID 371363

Nsc645583

Structural Information

Molecular Formula
C18H23N5O4
SMILES
CC(=O)NC(CCCNC(=O)N(CC#C)N=O)C(=O)NCC1=CC=CC=C1
InChI
InChI=1S/C18H23N5O4/c1-3-12-23(22-27)18(26)19-11-7-10-16(21-14(2)24)17(25)20-13-15-8-5-4-6-9-15/h1,4-6,8-9,16H,7,10-13H2,2H3,(H,19,26)(H,20,25)(H,21,24)
InChIKey
IEQNIIIWMFKPLR-UHFFFAOYSA-N
Compound name
2-acetamido-N-benzyl-5-[[nitroso(prop-2-ynyl)carbamoyl]amino]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

373.17502 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.18230 195.1
[M+Na]+ 396.16424 197.1
[M-H]- 372.16774 197.4
[M+NH4]+ 391.20884 204.0
[M+K]+ 412.13818 196.6
[M+H-H2O]+ 356.17228 179.0
[M+HCOO]- 418.17322 214.5
[M+CH3COO]- 432.18887 236.4
[M+Na-2H]- 394.14969 193.6
[M]+ 373.17447 190.5
[M]- 373.17557 190.5
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.