L2g941zw3f (C26H27N3O10S)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C=CC(=C2)OC)N=C1COC3=CC=C(C=C3)CC4C(=O)N(C(=O)S4)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O

InChI

InChI=1S/C26H27N3O10S/c1-28-16-10-14(37-2)7-8-15(16)27-18(28)11-38-13-5-3-12(4-6-13)9-17-23(33)29(26(36)40-17)24-21(32)19(30)20(31)22(39-24)25(34)35/h3-8,10,17,19-22,24,30-32H,9,11H2,1-2H3,(H,34,35)/t17?,19-,20-,21+,22-,24+/m0/s1

InChIKey

WASSWJLBZXXADR-IIDLBEAPSA-N

Compound name

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[5-[[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]oxane-2-carboxylic 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]+	574.148976	228.1
[M+Na]+	596.130918	233.5
[M-H]-	572.134424	235.2
[M+NH4]+	591.175523	228.7
[M+K]+	612.104858	231.6
[M+H-H2O]+	556.138960	221.4
[M+HCOO]-	618.139901	232.1
[M+CH3COO]-	632.155551	248.2
[M+Na-2H]-	594.116366	220.1
[M]+	573.14115142	234.7
[M]-	573.14224858	234.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

574.148976

228.1

[M+Na]+

596.130918

233.5

[M-H]-

572.134424

235.2

[M+NH4]+

591.175523

228.7

[M+K]+

612.104858

231.6

[M+H-H2O]+

556.138960

221.4

[M+HCOO]-

618.139901

232.1

[M+CH3COO]-

632.155551

248.2

[M+Na-2H]-

594.116366

220.1

[M]+

573.14115142

234.7

[M]-

573.14224858

234.7

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

L2g941zw3f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe