CID 5272473

Benzyl n-[3-[4-(2-aminothiazol-4-yl)anilino]-3-oxo-propyl]-n-benzyl-carbamate

Structural Information

Molecular Formula
C27H26N4O3S
SMILES
C1=CC=C(C=C1)CN(CCC(=O)NC2=CC=C(C=C2)C3=CSC(=N3)N)C(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C27H26N4O3S/c28-26-30-24(19-35-26)22-11-13-23(14-12-22)29-25(32)15-16-31(17-20-7-3-1-4-8-20)27(33)34-18-21-9-5-2-6-10-21/h1-14,19H,15-18H2,(H2,28,30)(H,29,32)
InChIKey
CSLNIBHHTRKABY-UHFFFAOYSA-N
Compound name
benzyl N-[3-[4-(2-amino-1,3-thiazol-4-yl)anilino]-3-oxopropyl]-N-benzylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.17258 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.17986 215.6
[M+Na]+ 509.16180 218.1
[M-H]- 485.16530 227.1
[M+NH4]+ 504.20640 222.1
[M+K]+ 525.13574 212.7
[M+H-H2O]+ 469.16984 204.1
[M+HCOO]- 531.17078 234.5
[M+CH3COO]- 545.18643 242.7
[M+Na-2H]- 507.14725 214.7
[M]+ 486.17203 217.8
[M]- 486.17313 217.8
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.