CID 5272513

Tert-butyl n-[4-[4-[3-(dibenzylamino)propanoylamino]phenyl]thiazol-2-yl]carbamate

Structural Information

Molecular Formula
C31H34N4O3S
SMILES
CC(C)(C)OC(=O)NC1=NC(=CS1)C2=CC=C(C=C2)NC(=O)CCN(CC3=CC=CC=C3)CC4=CC=CC=C4
InChI
InChI=1S/C31H34N4O3S/c1-31(2,3)38-30(37)34-29-33-27(22-39-29)25-14-16-26(17-15-25)32-28(36)18-19-35(20-23-10-6-4-7-11-23)21-24-12-8-5-9-13-24/h4-17,22H,18-21H2,1-3H3,(H,32,36)(H,33,34,37)
InChIKey
QTPQTHXIOMTPFK-UHFFFAOYSA-N
Compound name
tert-butyl N-[4-[4-[3-(dibenzylamino)propanoylamino]phenyl]-1,3-thiazol-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

542.23517 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.24245 232.5
[M+Na]+ 565.22439 233.3
[M-H]- 541.22789 244.0
[M+NH4]+ 560.26899 237.0
[M+K]+ 581.19833 228.4
[M+H-H2O]+ 525.23243 220.8
[M+HCOO]- 587.23337 249.1
[M+CH3COO]- 601.24902 254.2
[M+Na-2H]- 563.20984 231.9
[M]+ 542.23462 236.3
[M]- 542.23572 236.3
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.