CID 366400

Chembl1964921

Structural Information

Molecular Formula
C24H26N4O6
SMILES
C#CCN(C(=O)NC(CCCNC(=O)OCC1=CC=CC=C1)C(=O)OCC2=CC=CC=C2)N=O
InChI
InChI=1S/C24H26N4O6/c1-2-16-28(27-32)23(30)26-21(22(29)33-17-19-10-5-3-6-11-19)14-9-15-25-24(31)34-18-20-12-7-4-8-13-20/h1,3-8,10-13,21H,9,14-18H2,(H,25,31)(H,26,30)
InChIKey
FGVGFAJZGIGPRM-UHFFFAOYSA-N
Compound name
benzyl 2-[[nitroso(prop-2-ynyl)carbamoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.18524 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.19252 216.9
[M+Na]+ 489.17446 218.3
[M-H]- 465.17796 220.8
[M+NH4]+ 484.21906 221.8
[M+K]+ 505.14840 216.3
[M+H-H2O]+ 449.18250 199.3
[M+HCOO]- 511.18344 234.9
[M+CH3COO]- 525.19909 246.9
[M+Na-2H]- 487.15991 214.9
[M]+ 466.18469 214.7
[M]- 466.18579 214.7
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.