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 218.3
[M+Na]+ 498.23632 217.3
[M-H]- 474.23982 227.1
[M+NH4]+ 493.28092 224.1
[M+K]+ 514.21026 214.8
[M+H-H2O]+ 458.24436 205.9
[M+HCOO]- 520.24530 240.6
[M+CH3COO]- 534.26095 246.2
[M+Na-2H]- 496.22177 218.2
[M]+ 475.24655 220.8
[M]- 475.24765 220.8
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.