PubChemLite - 1h-indole-3-propanoic acid, a-[2-(9-ethyl-9h-carbazol-3-yl)-5-methyl-4-oxo-3-thiazolidinyl]-, ethyl ester (C31H31N3O3S)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=C(C=C2)C3N(C(=O)C(S3)C)C(CC4=CNC5=CC=CC=C54)C(=O)OCC)C6=CC=CC=C61

InChI

InChI=1S/C31H31N3O3S/c1-4-33-26-13-9-7-11-23(26)24-16-20(14-15-27(24)33)30-34(29(35)19(3)38-30)28(31(36)37-5-2)17-21-18-32-25-12-8-6-10-22(21)25/h6-16,18-19,28,30,32H,4-5,17H2,1-3H3

InChIKey

NPVRMQVKHVAGBN-UHFFFAOYSA-N

Compound name

ethyl 2-[2-(9-ethylcarbazol-3-yl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]-3-(1H-indol-3-yl)propanoate

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]+	526.21588	230.4
[M+Na]+	548.19782	239.3
[M-H]-	524.20132	239.9
[M+NH4]+	543.24242	240.9
[M+K]+	564.17176	232.3
[M+H-H2O]+	508.20586	223.5
[M+HCOO]-	570.20680	240.8
[M+CH3COO]-	584.22245	237.9
[M+Na-2H]-	546.18327	222.4
[M]+	525.20805	238.5
[M]-	525.20915	238.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.21588

230.4

[M+Na]+

548.19782

239.3

[M-H]-

524.20132

239.9

[M+NH4]+

543.24242

240.9

[M+K]+

564.17176

232.3

[M+H-H2O]+

508.20586

223.5

[M+HCOO]-

570.20680

240.8

[M+CH3COO]-

584.22245

237.9

[M+Na-2H]-

546.18327

222.4

[M]+

525.20805

238.5

[M]-

525.20915

238.5

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

1h-indole-3-propanoic acid, a-[2-(9-ethyl-9h-carbazol-3-yl)-5-methyl-4-oxo-3-thiazolidinyl]-, ethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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