PubChemLite - 1h-indole-3-propanoic acid, a-[2-[(9-ethyl-9h-carbazol-3-yl)methyl]-4-oxo-3-thiazolidinyl]-, methyl ester (C30H29N3O3S)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=C(C=C2)CC3N(C(=O)CS3)C(CC4=CNC5=CC=CC=C54)C(=O)OC)C6=CC=CC=C61

InChI

InChI=1S/C30H29N3O3S/c1-3-32-25-11-7-5-9-22(25)23-14-19(12-13-26(23)32)15-29-33(28(34)18-37-29)27(30(35)36-2)16-20-17-31-24-10-6-4-8-21(20)24/h4-14,17,27,29,31H,3,15-16,18H2,1-2H3

InChIKey

IFCLUVFKDLLNRA-UHFFFAOYSA-N

Compound name

methyl 2-[2-[(9-ethylcarbazol-3-yl)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]+	512.20024	225.2
[M+Na]+	534.18218	233.9
[M-H]-	510.18568	234.6
[M+NH4]+	529.22678	236.1
[M+K]+	550.15612	227.1
[M+H-H2O]+	494.19022	218.3
[M+HCOO]-	556.19116	236.1
[M+CH3COO]-	570.20681	232.9
[M+Na-2H]-	532.16763	218.4
[M]+	511.19241	232.7
[M]-	511.19351	232.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.20024

225.2

[M+Na]+

534.18218

233.9

[M-H]-

510.18568

234.6

[M+NH4]+

529.22678

236.1

[M+K]+

550.15612

227.1

[M+H-H2O]+

494.19022

218.3

[M+HCOO]-

556.19116

236.1

[M+CH3COO]-

570.20681

232.9

[M+Na-2H]-

532.16763

218.4

[M]+

511.19241

232.7

[M]-

511.19351

232.7

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)methyl]-4-oxo-3-thiazolidinyl]-, methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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