PubChemLite - Chembl5192164 (C31H28Cl2N2O11S)

Structural Information

Molecular Formula

SMILES

CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)N2C3=CC(=C(C=C3N=C2SCC4=CC5=CC=CC=C5OC4=O)Cl)Cl)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C31H28Cl2N2O11S/c1-14(36)41-12-25-26(42-15(2)37)27(43-16(3)38)28(44-17(4)39)29(45-25)35-23-11-21(33)20(32)10-22(23)34-31(35)47-13-19-9-18-7-5-6-8-24(18)46-30(19)40/h5-11,25-29H,12-13H2,1-4H3/t25-,26-,27+,28-,29-/m1/s1

InChIKey

ZRSMZRLMOCTOKC-XYPQWYOHSA-N

Compound name

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[5,6-dichloro-2-[(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]+	707.08638	250.6
[M+Na]+	729.06832	257.1
[M-H]-	705.07182	261.3
[M+NH4]+	724.11292	249.3
[M+K]+	745.04226	258.6
[M+H-H2O]+	689.07636	243.3
[M+HCOO]-	751.07730	248.3
[M+CH3COO]-	765.09295	273.8
[M+Na-2H]-	727.05377	245.4
[M]+	706.07855	269.7
[M]-	706.07965	269.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

707.08638

250.6

[M+Na]+

729.06832

257.1

[M-H]-

705.07182

261.3

[M+NH4]+

724.11292

249.3

[M+K]+

745.04226

258.6

[M+H-H2O]+

689.07636

243.3

[M+HCOO]-

751.07730

248.3

[M+CH3COO]-

765.09295

273.8

[M+Na-2H]-

727.05377

245.4

[M]+

706.07855

269.7

[M]-

706.07965

269.7

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

Chembl5192164

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe