PubChemLite - Chembl506656 (C29H27BrN2O9S)

Structural Information

Molecular Formula

SMILES

CC(=O)OC[C@@H]1[C@H]([C@@H](C[C@@H](O1)N2C3=CC=CC=C3N=C2SCC4=CC5=C(C=CC(=C5)Br)OC4=O)OC(=O)C)OC(=O)C

InChI

InChI=1S/C29H27BrN2O9S/c1-15(33)37-13-25-27(39-17(3)35)24(38-16(2)34)12-26(40-25)32-22-7-5-4-6-21(22)31-29(32)42-14-19-10-18-11-20(30)8-9-23(18)41-28(19)36/h4-11,24-27H,12-14H2,1-3H3/t24-,25-,26-,27+/m1/s1

InChIKey

WFMVHLJCOGBLHX-CWTOASCOSA-N

Compound name

[(2R,3S,4R,6R)-3,4-diacetyloxy-6-[2-[(6-bromo-2-oxochromen-3-yl)methylsulfanyl]benzimidazol-1-yl]oxan-2-yl]methyl acetate

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]+	659.06938	236.5
[M+Na]+	681.05132	244.4
[M-H]-	657.05482	248.5
[M+NH4]+	676.09592	239.5
[M+K]+	697.02526	238.4
[M+H-H2O]+	641.05936	234.0
[M+HCOO]-	703.06030	242.5
[M+CH3COO]-	717.07595	259.9
[M+Na-2H]-	679.03677	234.4
[M]+	658.06155	265.8
[M]-	658.06265	265.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

659.06938

236.5

[M+Na]+

681.05132

244.4

[M-H]-

657.05482

248.5

[M+NH4]+

676.09592

239.5

[M+K]+

697.02526

238.4

[M+H-H2O]+

641.05936

234.0

[M+HCOO]-

703.06030

242.5

[M+CH3COO]-

717.07595

259.9

[M+Na-2H]-

679.03677

234.4

[M]+

658.06155

265.8

[M]-

658.06265

265.8

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

Chembl506656

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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