CID 370687

Nsc644074

Structural Information

Molecular Formula
C21H31N5O4
SMILES
CCCN(CCCC(C(=O)NCC1=CC=CC=C1)NC(=O)C)C(=O)N(CC=C)N=O
InChI
InChI=1S/C21H31N5O4/c1-4-13-25(21(29)26(24-30)14-5-2)15-9-12-19(23-17(3)27)20(28)22-16-18-10-7-6-8-11-18/h5-8,10-11,19H,2,4,9,12-16H2,1,3H3,(H,22,28)(H,23,27)
InChIKey
FZYQPCWPPYPCAN-UHFFFAOYSA-N
Compound name
2-acetamido-N-benzyl-5-[[nitroso(prop-2-enyl)carbamoyl]-propylamino]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

417.2376 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.24488 205.4
[M+Na]+ 440.22682 204.2
[M-H]- 416.23032 211.0
[M+NH4]+ 435.27142 215.0
[M+K]+ 456.20076 205.3
[M+H-H2O]+ 400.23486 194.6
[M+HCOO]- 462.23580 231.2
[M+CH3COO]- 476.25145 246.7
[M+Na-2H]- 438.21227 203.5
[M]+ 417.23705 209.3
[M]- 417.23815 209.3
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

patents stripe