PubChemLite - Fbz glucoside (C21H25N3O7S)

Structural Information

Molecular Formula

SMILES

COC(=O)NC1NC2=C(N1C3C(C(C(C(O3)CO)O)O)O)C=C(C=C2)SC4=CC=CC=C4

InChI

InChI=1S/C21H25N3O7S/c1-30-21(29)23-20-22-13-8-7-12(32-11-5-3-2-4-6-11)9-14(13)24(20)19-18(28)17(27)16(26)15(10-25)31-19/h2-9,15-20,22,25-28H,10H2,1H3,(H,23,29)

InChIKey

NFEJFNUHUACEIA-UHFFFAOYSA-N

Compound name

methyl N-[5-phenylsulfanyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,2-dihydrobenzimidazol-2-yl]carbamate

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]+	464.14861	203.4
[M+Na]+	486.13055	207.0
[M-H]-	462.13405	205.4
[M+NH4]+	481.17515	207.3
[M+K]+	502.10449	202.9
[M+H-H2O]+	446.13859	196.0
[M+HCOO]-	508.13953	207.2
[M+CH3COO]-	522.15518	225.3
[M+Na-2H]-	484.11600	200.2
[M]+	463.14078	202.5
[M]-	463.14188	202.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.14861

203.4

[M+Na]+

486.13055

207.0

[M-H]-

462.13405

205.4

[M+NH4]+

481.17515

207.3

[M+K]+

502.10449

202.9

[M+H-H2O]+

446.13859

196.0

[M+HCOO]-

508.13953

207.2

[M+CH3COO]-

522.15518

225.3

[M+Na-2H]-

484.11600

200.2

[M]+

463.14078

202.5

[M]-

463.14188

202.5

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

Fbz glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe