PubChemLite - Schembl8171655 (C26H18ClN3O2S)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C=C1C3=CC4=C(C=C3)N=CN4)N(C=C2CC(=O)O)CC5=CSC6=C5C=C(C=C6)Cl

InChI

InChI=1S/C26H18ClN3O2S/c27-19-3-6-25-21(10-19)18(13-33-25)12-30-11-17(9-26(31)32)20-4-1-16(8-24(20)30)15-2-5-22-23(7-15)29-14-28-22/h1-8,10-11,13-14H,9,12H2,(H,28,29)(H,31,32)

InChIKey

AOIFEEOQPMTHCJ-UHFFFAOYSA-N

Compound name

2-[6-(3H-benzimidazol-5-yl)-1-[(5-chloro-1-benzothiophen-3-yl)methyl]indol-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]+	472.08808	211.3
[M+Na]+	494.07002	225.7
[M-H]-	470.07352	221.3
[M+NH4]+	489.11462	224.8
[M+K]+	510.04396	216.8
[M+H-H2O]+	454.07806	205.3
[M+HCOO]-	516.07900	222.6
[M+CH3COO]-	530.09465	221.6
[M+Na-2H]-	492.05547	208.9
[M]+	471.08025	222.4
[M]-	471.08135	222.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.08808

211.3

[M+Na]+

494.07002

225.7

[M-H]-

470.07352

221.3

[M+NH4]+

489.11462

224.8

[M+K]+

510.04396

216.8

[M+H-H2O]+

454.07806

205.3

[M+HCOO]-

516.07900

222.6

[M+CH3COO]-

530.09465

221.6

[M+Na-2H]-

492.05547

208.9

[M]+

471.08025

222.4

[M]-

471.08135

222.4

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

Schembl8171655

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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