CID 5272467

Tert-butyl n-[3-[4-(2-aminothiazol-4-yl)anilino]-3-oxo-propyl]-n-indan-1-yl-carbamate

Structural Information

Molecular Formula
C26H30N4O3S
SMILES
CC(C)(C)OC(=O)N(CCC(=O)NC1=CC=C(C=C1)C2=CSC(=N2)N)C3CCC4=CC=CC=C34
InChI
InChI=1S/C26H30N4O3S/c1-26(2,3)33-25(32)30(22-13-10-17-6-4-5-7-20(17)22)15-14-23(31)28-19-11-8-18(9-12-19)21-16-34-24(27)29-21/h4-9,11-12,16,22H,10,13-15H2,1-3H3,(H2,27,29)(H,28,31)
InChIKey
CNVFMNWGTFUMIP-UHFFFAOYSA-N
Compound name
tert-butyl N-[3-[4-(2-amino-1,3-thiazol-4-yl)anilino]-3-oxopropyl]-N-(2,3-dihydro-1H-inden-1-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.20386 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.21114 216.3
[M+Na]+ 501.19308 219.3
[M-H]- 477.19658 226.4
[M+NH4]+ 496.23768 227.0
[M+K]+ 517.16702 215.9
[M+H-H2O]+ 461.20112 208.1
[M+HCOO]- 523.20206 232.0
[M+CH3COO]- 537.21771 242.8
[M+Na-2H]- 499.17853 213.9
[M]+ 478.20331 219.6
[M]- 478.20441 219.6
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.