PubChemLite - 33006-61-0 (C23H21N3O4S3)

Structural Information

Molecular Formula

SMILES

CCN1C(=CC=C2C(=O)N(C(=C3C(=O)N(C(=S)S3)CC(=O)O)S2)CC)C=CC4=CC=CC=C41

InChI

InChI=1S/C23H21N3O4S3/c1-3-24-15(10-9-14-7-5-6-8-16(14)24)11-12-17-20(29)25(4-2)22(32-17)19-21(30)26(13-18(27)28)23(31)33-19/h5-12H,3-4,13H2,1-2H3,(H,27,28)

InChIKey

VHIKFXFCFRHFNM-UHFFFAOYSA-N

Compound name

2-[5-[3-ethyl-5-[2-(1-ethylquinolin-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

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]+	500.07671	216.7
[M+Na]+	522.05865	226.7
[M-H]-	498.06215	221.8
[M+NH4]+	517.10325	225.4
[M+K]+	538.03259	216.2
[M+H-H2O]+	482.06669	212.5
[M+HCOO]-	544.06763	217.3
[M+CH3COO]-	558.08328	223.2
[M+Na-2H]-	520.04410	208.4
[M]+	499.06888	219.5
[M]-	499.06998	219.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.07671

216.7

[M+Na]+

522.05865

226.7

[M-H]-

498.06215

221.8

[M+NH4]+

517.10325

225.4

[M+K]+

538.03259

216.2

[M+H-H2O]+

482.06669

212.5

[M+HCOO]-

544.06763

217.3

[M+CH3COO]-

558.08328

223.2

[M+Na-2H]-

520.04410

208.4

[M]+

499.06888

219.5

[M]-

499.06998

219.5

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

33006-61-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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