Refchem:723995 (C18H32O16)

Structural Information

Molecular Formula

SMILES

C(C1C(C(C(C(O1)OC2C(C(C(OC2OC3(C(C(C(O3)CO)O)O)CO)CO)O)O)O)O)O)O

InChI

InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-14-12(27)9(24)6(2-20)31-17(14)34-18(4-22)15(29)10(25)7(3-21)33-18/h5-17,19-29H,1-4H2

InChIKey

LNRUEZIDUKQGRH-UHFFFAOYSA-N

Compound name

2-[2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-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]+	505.176316	208.9
[M+Na]+	527.158258	208.8
[M-H]-	503.161764	202.0
[M+NH4]+	522.202863	208.2
[M+K]+	543.132198	212.6
[M+H-H2O]+	487.166300	202.5
[M+HCOO]-	549.167241	210.6
[M+CH3COO]-	563.182891	215.3
[M+Na-2H]-	525.143706	228.7
[M]+	504.16849142	202.6
[M]-	504.16958858	202.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.176316

208.9

[M+Na]+

527.158258

208.8

[M-H]-

503.161764

202.0

[M+NH4]+

522.202863

208.2

[M+K]+

543.132198

212.6

[M+H-H2O]+

487.166300

202.5

[M+HCOO]-

549.167241

210.6

[M+CH3COO]-

563.182891

215.3

[M+Na-2H]-

525.143706

228.7

[M]+

504.16849142

202.6

[M]-

504.16958858

202.6

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

Refchem:723995

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe