PubChemLite - Chembl5173323 (C31H29BrN2O11S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C31H29BrN2O11S/c1-15(35)40-13-25-26(41-16(2)36)27(42-17(3)37)28(43-18(4)38)29(44-25)34-23-8-6-5-7-22(23)33-31(34)46-14-20-11-19-12-21(32)9-10-24(19)45-30(20)39/h5-12,25-29H,13-14H2,1-4H3/t25-,26-,27+,28-,29-/m1/s1

InChIKey

ZBOQQRFQHGOMJB-XYPQWYOHSA-N

Compound name

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-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]+	717.07485	245.1
[M+Na]+	739.05679	251.4
[M-H]-	715.06029	256.9
[M+NH4]+	734.10139	245.5
[M+K]+	755.03073	247.3
[M+H-H2O]+	699.06483	242.4
[M+HCOO]-	761.06577	249.7
[M+CH3COO]-	775.08142	270.4
[M+Na-2H]-	737.04224	242.1
[M]+	716.06702	276.4
[M]-	716.06812	276.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

717.07485

245.1

[M+Na]+

739.05679

251.4

[M-H]-

715.06029

256.9

[M+NH4]+

734.10139

245.5

[M+K]+

755.03073

247.3

[M+H-H2O]+

699.06483

242.4

[M+HCOO]-

761.06577

249.7

[M+CH3COO]-

775.08142

270.4

[M+Na-2H]-

737.04224

242.1

[M]+

716.06702

276.4

[M]-

716.06812

276.4

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

Chembl5173323

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe