PubChemLite - 133405-34-2 (C31H30N4O3S)

Structural Information

Molecular Formula

SMILES

CC1C(=O)N(C(S1)C2=C(NC3=CC=CC=C32)C)C4=CC=CC=C4C5=NN(C(C5)C6=CC=CC=C6OC)C(=O)C

InChI

InChI=1S/C31H30N4O3S/c1-18-29(22-12-5-8-14-24(22)32-18)31-34(30(37)19(2)39-31)26-15-9-6-11-21(26)25-17-27(35(33-25)20(3)36)23-13-7-10-16-28(23)38-4/h5-16,19,27,31-32H,17H2,1-4H3

InChIKey

BDOASBNZMHLYKC-UHFFFAOYSA-N

Compound name

3-[2-[2-acetyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-5-methyl-2-(2-methyl-1H-indol-3-yl)-1,3-thiazolidin-4-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	539.21114	231.6
[M+Na]+	561.19308	240.9
[M-H]-	537.19658	244.8
[M+NH4]+	556.23768	238.2
[M+K]+	577.16702	233.3
[M+H-H2O]+	521.20112	223.1
[M+HCOO]-	583.20206	242.2
[M+CH3COO]-	597.21771	239.0
[M+Na-2H]-	559.17853	220.0
[M]+	538.20331	236.2
[M]-	538.20441	236.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.21114

231.6

[M+Na]+

561.19308

240.9

[M-H]-

537.19658

244.8

[M+NH4]+

556.23768

238.2

[M+K]+

577.16702

233.3

[M+H-H2O]+

521.20112

223.1

[M+HCOO]-

583.20206

242.2

[M+CH3COO]-

597.21771

239.0

[M+Na-2H]-

559.17853

220.0

[M]+

538.20331

236.2

[M]-

538.20441

236.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

133405-34-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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