CID 3077084

133405-38-6

Structural Information

Molecular Formula
C36H32N4O3S
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=C7OC)C(=O)C
InChI
InChI=1S/C36H32N4O3S/c1-22-35(42)39(36(44-22)33-26-16-7-10-18-28(26)37-34(33)24-13-5-4-6-14-24)30-19-11-8-15-25(30)29-21-31(40(38-29)23(2)41)27-17-9-12-20-32(27)43-3/h4-20,22,31,36-37H,21H2,1-3H3
InChIKey
LPDVVFWGPXWKRL-UHFFFAOYSA-N
Compound name
3-[2-[2-acetyl-3-(2-methoxyphenyl)-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

600.2195 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.22678 244.0
[M+Na]+ 623.20872 251.9
[M-H]- 599.21222 259.6
[M+NH4]+ 618.25332 247.3
[M+K]+ 639.18266 243.6
[M+H-H2O]+ 583.21676 234.2
[M+HCOO]- 645.21770 253.9
[M+CH3COO]- 659.23335 250.0
[M+Na-2H]- 621.19417 232.1
[M]+ 600.21895 247.3
[M]- 600.22005 247.3
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.