CID 366401

Chembl1991300

Structural Information

Molecular Formula
C25H29N3O5
SMILES
C#CCNC(=O)NC(CCCCNC(=O)OCC1=CC=CC=C1)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C25H29N3O5/c1-2-16-26-24(30)28-22(23(29)32-18-20-11-5-3-6-12-20)15-9-10-17-27-25(31)33-19-21-13-7-4-8-14-21/h1,3-8,11-14,22H,9-10,15-19H2,(H,27,31)(H2,26,28,30)
InChIKey
ZOXQWHOONSZTHA-UHFFFAOYSA-N
Compound name
benzyl 6-(phenylmethoxycarbonylamino)-2-(prop-2-ynylcarbamoylamino)hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

451.21072 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.21800 215.9
[M+Na]+ 474.19994 217.5
[M-H]- 450.20344 217.5
[M+NH4]+ 469.24454 221.0
[M+K]+ 490.17388 212.7
[M+H-H2O]+ 434.20798 199.2
[M+HCOO]- 496.20892 230.9
[M+CH3COO]- 510.22457 238.8
[M+Na-2H]- 472.18539 213.2
[M]+ 451.21017 211.5
[M]- 451.21127 211.5
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.