PubChemLite - 3-beta-gentiobiosylglucose (C18H32O16)

Structural Information

Molecular Formula

SMILES

C(C1C(C(C(C(O1)O)O)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O)O)O

InChI

InChI=1S/C18H32O16/c19-1-4-7(21)10(24)12(26)17(32-4)30-3-6-8(22)11(25)13(27)18(33-6)34-15-9(23)5(2-20)31-16(29)14(15)28/h4-29H,1-3H2

InChIKey

QNWHPAQNSLSGBO-UHFFFAOYSA-N

Compound name

6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxane-2,3,5-triol

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]+	505.17632	211.7
[M+Na]+	527.15826	210.9
[M+NH4]+	522.20286	210.4
[M+K]+	543.13220	216.4
[M-H]-	503.16176	202.8
[M+Na-2H]-	525.14371	228.9
[M]+	504.16849	208.1
[M]-	504.16959	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.17632

211.7

[M+Na]+

527.15826

210.9

[M+NH4]+

522.20286

210.4

[M+K]+

543.13220

216.4

[M-H]-

503.16176

202.8

[M+Na-2H]-

525.14371

228.9

[M]+

504.16849

208.1

[M]-

504.16959

208.1

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

3-beta-gentiobiosylglucose

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe