CID 3077082

133405-36-4

Structural Information

Molecular Formula
C37H34N4O3S
SMILES
CC1C(=O)N(C(S1)C2=C(NC3=CC=CC=C32)C4=CC=C(C=C4)C)C5=CC=CC=C5C6=NN(C(C6)C7=CC=CC=C7OC)C(=O)C
InChI
InChI=1S/C37H34N4O3S/c1-22-17-19-25(20-18-22)35-34(27-12-5-8-14-29(27)38-35)37-40(36(43)23(2)45-37)31-15-9-6-11-26(31)30-21-32(41(39-30)24(3)42)28-13-7-10-16-33(28)44-4/h5-20,23,32,37-38H,21H2,1-4H3
InChIKey
LLYGDNIVOSLCIO-UHFFFAOYSA-N
Compound name
3-[2-[2-acetyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-5-methyl-2-[2-(4-methylphenyl)-1H-indol-3-yl]-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

614.23517 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.24245 248.9
[M+Na]+ 637.22439 257.0
[M-H]- 613.22789 264.7
[M+NH4]+ 632.26899 251.8
[M+K]+ 653.19833 248.7
[M+H-H2O]+ 597.23243 239.1
[M+HCOO]- 659.23337 258.4
[M+CH3COO]- 673.24902 254.7
[M+Na-2H]- 635.20984 235.9
[M]+ 614.23462 252.9
[M]- 614.23572 252.9
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.