CID 3077087

133405-41-1

Structural Information

Molecular Formula
C35H30N4O3S
SMILES
CC1C(=O)N(C(S1)C2=C(NC3=CC=CC=C32)C4=CC=CC=C4)C5=CC=CC=C5C6=NN(C(C6)C7=CC=CC=C7O)C(=O)C
InChI
InChI=1S/C35H30N4O3S/c1-21-34(42)38(35(43-21)32-25-15-6-9-17-27(25)36-33(32)23-12-4-3-5-13-23)29-18-10-7-14-24(29)28-20-30(39(37-28)22(2)40)26-16-8-11-19-31(26)41/h3-19,21,30,35-36,41H,20H2,1-2H3
InChIKey
BYINXFVODHRFED-UHFFFAOYSA-N
Compound name
3-[2-[2-acetyl-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-5-methyl-2-(2-phenyl-1H-indol-3-yl)-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

586.20386 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.21114 238.7
[M+Na]+ 609.19308 246.7
[M-H]- 585.19658 253.4
[M+NH4]+ 604.23768 242.0
[M+K]+ 625.16702 238.0
[M+H-H2O]+ 569.20112 229.6
[M+HCOO]- 631.20206 247.7
[M+CH3COO]- 645.21771 244.7
[M+Na-2H]- 607.17853 227.3
[M]+ 586.20331 240.3
[M]- 586.20441 240.3
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.