CID 5272468

N-[3-[4-(2-aminothiazol-4-yl)anilino]-3-oxo-propyl]-n-benzyl-indane-2-carboxamide

Structural Information

Molecular Formula
C29H28N4O2S
SMILES
C1C(CC2=CC=CC=C21)C(=O)N(CCC(=O)NC3=CC=C(C=C3)C4=CSC(=N4)N)CC5=CC=CC=C5
InChI
InChI=1S/C29H28N4O2S/c30-29-32-26(19-36-29)21-10-12-25(13-11-21)31-27(34)14-15-33(18-20-6-2-1-3-7-20)28(35)24-16-22-8-4-5-9-23(22)17-24/h1-13,19,24H,14-18H2,(H2,30,32)(H,31,34)
InChIKey
AQLJDGZTWKUNDN-UHFFFAOYSA-N
Compound name
N-[3-[4-(2-amino-1,3-thiazol-4-yl)anilino]-3-oxopropyl]-N-benzyl-2,3-dihydro-1H-indene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.1933 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.20058 217.3
[M+Na]+ 519.18252 220.2
[M-H]- 495.18602 230.2
[M+NH4]+ 514.22712 226.5
[M+K]+ 535.15646 214.6
[M+H-H2O]+ 479.19056 207.7
[M+HCOO]- 541.19150 234.8
[M+CH3COO]- 555.20715 224.6
[M+Na-2H]- 517.16797 214.3
[M]+ 496.19275 218.4
[M]- 496.19385 218.4
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.