CID 42233

Cr 612

Structural Information

Molecular Formula
C28H33N3O4
SMILES
CN(C)CCOC1=CC=C(C=C1)C[C@@H](C(=O)NCC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C28H33N3O4/c1-31(2)17-18-34-25-15-13-22(14-16-25)19-26(27(32)29-20-23-9-5-3-6-10-23)30-28(33)35-21-24-11-7-4-8-12-24/h3-16,26H,17-21H2,1-2H3,(H,29,32)(H,30,33)/t26-/m0/s1
InChIKey
VHDSELLCYDCWCB-SANMLTNESA-N
Compound name
benzyl N-[(2S)-1-(benzylamino)-3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

475.2471 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.25438 219.9
[M+Na]+ 498.23632 229.5
[M+NH4]+ 493.28092 224.6
[M+K]+ 514.21026 222.3
[M-H]- 474.23982 226.2
[M+Na-2H]- 496.22177 227.9
[M]+ 475.24655 222.7
[M]- 475.24765 222.7
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.