PubChemLite - Mandelonitrile sophoroside (C20H27NO11)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(C#N)OC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O

InChI

InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)29-20-18(16(27)14(25)12(8-23)31-20)32-19-17(28)15(26)13(24)11(7-22)30-19/h1-5,10-20,22-28H,7-8H2

InChIKey

YGHHWSRCTPQFFC-UHFFFAOYSA-N

Compound name

2-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-phenylacetonitrile

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]+	458.16570	200.5
[M+Na]+	480.14764	204.5
[M-H]-	456.15114	200.9
[M+NH4]+	475.19224	201.1
[M+K]+	496.12158	204.1
[M+H-H2O]+	440.15568	186.5
[M+HCOO]-	502.15662	202.4
[M+CH3COO]-	516.17227	230.8
[M+Na-2H]-	478.13309	196.3
[M]+	457.15787	193.4
[M]-	457.15897	193.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.16570

200.5

[M+Na]+

480.14764

204.5

[M-H]-

456.15114

200.9

[M+NH4]+

475.19224

201.1

[M+K]+

496.12158

204.1

[M+H-H2O]+

440.15568

186.5

[M+HCOO]-

502.15662

202.4

[M+CH3COO]-

516.17227

230.8

[M+Na-2H]-

478.13309

196.3

[M]+

457.15787

193.4

[M]-

457.15897

193.4

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

Mandelonitrile sophoroside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe