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	196.1
[M+Na]+	444.03347	208.4
[M+NH4]+	439.07807	202.8
[M+K]+	460.00741	201.6
[M-H]-	420.03697	202.7
[M+Na-2H]-	442.01892	202.0
[M]+	421.04370	200.6
[M]-	421.04480	200.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.05153

196.1

[M+Na]+

444.03347

208.4

[M+NH4]+

439.07807

202.8

[M+K]+

460.00741

201.6

[M-H]-

420.03697

202.7

[M+Na-2H]-

442.01892

202.0

[M]+

421.04370

200.6

[M]-

421.04480

200.6

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

Patent stripe