PubChemLite - Leukadherin-1 (C22H15NO4S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CN2C(=O)/C(=C/C3=CC=C(O3)C4=CC=C(C=C4)C(=O)O)/SC2=S

InChI

InChI=1S/C22H15NO4S2/c24-20-19(29-22(28)23(20)13-14-4-2-1-3-5-14)12-17-10-11-18(27-17)15-6-8-16(9-7-15)21(25)26/h1-12H,13H2,(H,25,26)/b19-12-

InChIKey

AEZGRQSLKVNPCI-UNOMPAQXSA-N

Compound name

4-[5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic 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]+	422.05153	199.9
[M+Na]+	444.03347	209.2
[M-H]-	420.03697	211.8
[M+NH4]+	439.07807	211.3
[M+K]+	460.00741	202.8
[M+H-H2O]+	404.04151	194.2
[M+HCOO]-	466.04245	210.6
[M+CH3COO]-	480.05810	209.7
[M+Na-2H]-	442.01892	193.7
[M]+	421.04370	202.9
[M]-	421.04480	202.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.05153

199.9

[M+Na]+

444.03347

209.2

[M-H]-

420.03697

211.8

[M+NH4]+

439.07807

211.3

[M+K]+

460.00741

202.8

[M+H-H2O]+

404.04151

194.2

[M+HCOO]-

466.04245

210.6

[M+CH3COO]-

480.05810

209.7

[M+Na-2H]-

442.01892

193.7

[M]+

421.04370

202.9

[M]-

421.04480

202.9

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

Leukadherin-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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