CID 366398

Chembl1980672

Structural Information

Molecular Formula
C25H28N4O6
SMILES
C#CCN(C(=O)NCCCCC(C(=O)OCC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2)N=O
InChI
InChI=1S/C25H28N4O6/c1-2-17-29(28-33)24(31)26-16-10-9-15-22(23(30)34-18-20-11-5-3-6-12-20)27-25(32)35-19-21-13-7-4-8-14-21/h1,3-8,11-14,22H,9-10,15-19H2,(H,26,31)(H,27,32)
InChIKey
GGYJNTBHBHANPL-UHFFFAOYSA-N
Compound name
benzyl 6-[[nitroso(prop-2-ynyl)carbamoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

480.2009 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.20818 220.5
[M+Na]+ 503.19012 221.5
[M-H]- 479.19362 224.3
[M+NH4]+ 498.23472 225.0
[M+K]+ 519.16406 219.3
[M+H-H2O]+ 463.19816 202.8
[M+HCOO]- 525.19910 238.3
[M+CH3COO]- 539.21475 249.5
[M+Na-2H]- 501.17557 218.2
[M]+ 480.20035 218.6
[M]- 480.20145 218.6
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.