CID 54689025

({3-[1-(4-hydroxy-2-oxo-2h-chromen-3-yl)-propyl]-phenylcarbamoyl}-methyl)-carbamic acid tert-butyl ester

Structural Information

Molecular Formula
C25H28N2O6
SMILES
CC[C@@H](C1=CC(=CC=C1)NC(=O)CNC(=O)OC(C)(C)C)C2=C(C3=CC=CC=C3OC2=O)O
InChI
InChI=1S/C25H28N2O6/c1-5-17(21-22(29)18-11-6-7-12-19(18)32-23(21)30)15-9-8-10-16(13-15)27-20(28)14-26-24(31)33-25(2,3)4/h6-13,17,29H,5,14H2,1-4H3,(H,26,31)(H,27,28)/t17-/m0/s1
InChIKey
QUQQVMVIWCUYFV-KRWDZBQOSA-N
Compound name
tert-butyl N-[2-[3-[(1S)-1-(4-hydroxy-2-oxochromen-3-yl)propyl]anilino]-2-oxoethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

452.19473 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.20201 210.0
[M+Na]+ 475.18395 214.1
[M-H]- 451.18745 216.6
[M+NH4]+ 470.22855 216.9
[M+K]+ 491.15789 212.8
[M+H-H2O]+ 435.19199 200.7
[M+HCOO]- 497.19293 226.8
[M+CH3COO]- 511.20858 237.0
[M+Na-2H]- 473.16940 211.9
[M]+ 452.19418 214.3
[M]- 452.19528 214.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.