CID 5272609

Tert-butyl n-[4-[4-[[2-(dibenzylamino)-2-oxo-ethyl]carbamoyl]phenyl]thiazol-2-yl]carbamate

Structural Information

Molecular Formula
C31H32N4O4S
SMILES
CC(C)(C)OC(=O)NC1=NC(=CS1)C2=CC=C(C=C2)C(=O)NCC(=O)N(CC3=CC=CC=C3)CC4=CC=CC=C4
InChI
InChI=1S/C31H32N4O4S/c1-31(2,3)39-30(38)34-29-33-26(21-40-29)24-14-16-25(17-15-24)28(37)32-18-27(36)35(19-22-10-6-4-7-11-22)20-23-12-8-5-9-13-23/h4-17,21H,18-20H2,1-3H3,(H,32,37)(H,33,34,38)
InChIKey
WOWFOKCYYYIICQ-UHFFFAOYSA-N
Compound name
tert-butyl N-[4-[4-[[2-(dibenzylamino)-2-oxoethyl]carbamoyl]phenyl]-1,3-thiazol-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

556.2144 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.22168 234.9
[M+Na]+ 579.20362 235.3
[M-H]- 555.20712 246.5
[M+NH4]+ 574.24822 238.6
[M+K]+ 595.17756 231.5
[M+H-H2O]+ 539.21166 223.5
[M+HCOO]- 601.21260 250.8
[M+CH3COO]- 615.22825 255.9
[M+Na-2H]- 577.18907 233.8
[M]+ 556.21385 238.8
[M]- 556.21495 238.8
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.