CID 3077085

133405-39-7

Structural Information

Molecular Formula
C37H35N5O2S
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=C(C=C7)N(C)C)C(=O)C
InChI
InChI=1S/C37H35N5O2S/c1-23-36(44)41(37(45-23)34-29-15-8-10-16-30(29)38-35(34)26-12-6-5-7-13-26)32-17-11-9-14-28(32)31-22-33(42(39-31)24(2)43)25-18-20-27(21-19-25)40(3)4/h5-21,23,33,37-38H,22H2,1-4H3
InChIKey
WRSUXXRFNPHBJM-UHFFFAOYSA-N
Compound name
3-[2-[2-acetyl-3-[4-(dimethylamino)phenyl]-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

613.25116 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.25844 246.5
[M+Na]+ 636.24038 253.3
[M-H]- 612.24388 263.1
[M+NH4]+ 631.28498 249.6
[M+K]+ 652.21432 245.5
[M+H-H2O]+ 596.24842 236.4
[M+HCOO]- 658.24936 257.4
[M+CH3COO]- 672.26501 252.3
[M+Na-2H]- 634.22583 234.9
[M]+ 613.25061 249.6
[M]- 613.25171 249.6
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.