CID 3071723

138405-00-2

Structural Information

Molecular Formula
C31H35N3O6
SMILES
C1=CC=C(C=C1)CCC(=O)NCC(CNC(=O)CCC2=CC=CC=C2)OC(=O)CNC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C31H35N3O6/c35-28(18-16-24-10-4-1-5-11-24)32-20-27(21-33-29(36)19-17-25-12-6-2-7-13-25)40-30(37)22-34-31(38)39-23-26-14-8-3-9-15-26/h1-15,27H,16-23H2,(H,32,35)(H,33,36)(H,34,38)
InChIKey
JFFBFVZJMNKXEE-UHFFFAOYSA-N
Compound name
1,3-bis(3-phenylpropanoylamino)propan-2-yl 2-(phenylmethoxycarbonylamino)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

545.25256 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.25984 232.6
[M+Na]+ 568.24178 228.7
[M-H]- 544.24528 239.1
[M+NH4]+ 563.28638 234.0
[M+K]+ 584.21572 226.2
[M+H-H2O]+ 528.24982 219.7
[M+HCOO]- 590.25076 252.1
[M+CH3COO]- 604.26641 253.9
[M+Na-2H]- 566.22723 230.8
[M]+ 545.25201 234.4
[M]- 545.25311 234.4
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.