CID 226786

Glucose aldonitrile pentaacetate

Structural Information

Molecular Formula

C₁₆H₂₁NO₁₀

SMILES

CC(=O)OCC(C(C(C(C#N)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C16H21NO10/c1-8(18)23-7-14(25-10(3)20)16(27-12(5)22)15(26-11(4)21)13(6-17)24-9(2)19/h13-16H,7H2,1-5H3

InChIKey

INCBLRCTSZYSJE-UHFFFAOYSA-N

Compound name

(2,3,4,5-tetraacetyloxy-5-cyanopentyl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 1
Patents: 387.11655 Da
Monoisotopic Mass: -0.3
XlogP (predicted)

Profile

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]+	388.123826	223.9
[M+Na]+	410.105768	235.6
[M-H]-	386.109274	233.4
[M+NH4]+	405.150373	241.9
[M+K]+	426.079708	230.0
[M+H-H2O]+	370.113810	230.8
[M+HCOO]-	432.114751	223.7
[M+CH3COO]-	446.130401	227.4
[M+Na-2H]-	408.091216	220.5
[M]+	387.11600142	225.6
[M]-	387.11709858	225.6

Literature stripe

literature stripe

Patent stripe

patents stripe