CID 366399

Chembl2004407

Structural Information

Molecular Formula
C24H27N3O5
SMILES
C#CCNC(=O)NC(CCCNC(=O)OCC1=CC=CC=C1)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C24H27N3O5/c1-2-15-25-23(29)27-21(22(28)31-17-19-10-5-3-6-11-19)14-9-16-26-24(30)32-18-20-12-7-4-8-13-20/h1,3-8,10-13,21H,9,14-18H2,(H,26,30)(H2,25,27,29)
InChIKey
BPAATIDHNVHVFU-UHFFFAOYSA-N
Compound name
benzyl 5-(phenylmethoxycarbonylamino)-2-(prop-2-ynylcarbamoylamino)pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

437.19507 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.20235 212.3
[M+Na]+ 460.18429 214.3
[M-H]- 436.18779 214.0
[M+NH4]+ 455.22889 217.9
[M+K]+ 476.15823 209.7
[M+H-H2O]+ 420.19233 195.7
[M+HCOO]- 482.19327 227.6
[M+CH3COO]- 496.20892 236.2
[M+Na-2H]- 458.16974 210.0
[M]+ 437.19452 207.6
[M]- 437.19562 207.6
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.