CID 2892605

373368-99-1

Structural Information

Molecular Formula
C27H24N2O5S
SMILES
CCOC(=O)C1=C(SC=C1C2=CC=CC=C2)NC(C(=O)C3=CC=C(C=C3)C)NC(=O)C4=CC=CO4
InChI
InChI=1S/C27H24N2O5S/c1-3-33-27(32)22-20(18-8-5-4-6-9-18)16-35-26(22)29-24(28-25(31)21-10-7-15-34-21)23(30)19-13-11-17(2)12-14-19/h4-16,24,29H,3H2,1-2H3,(H,28,31)
InChIKey
GAMGBYHYXMVMEJ-UHFFFAOYSA-N
Compound name
ethyl 2-[[1-(furan-2-carbonylamino)-2-(4-methylphenyl)-2-oxoethyl]amino]-4-phenylthiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

488.1406 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.14788 220.6
[M+Na]+ 511.12982 224.7
[M-H]- 487.13332 234.9
[M+NH4]+ 506.17442 229.0
[M+K]+ 527.10376 222.1
[M+H-H2O]+ 471.13786 212.1
[M+HCOO]- 533.13880 239.9
[M+CH3COO]- 547.15445 239.5
[M+Na-2H]- 509.11527 216.3
[M]+ 488.14005 227.2
[M]- 488.14115 227.2
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.