PubChemLite - Glytoucan:g81858vj (C18H26O19)

Structural Information

Molecular Formula

SMILES

C1(C(C(OC(C1O)OC2C(C(C(OC2C(=O)O)OC3C(C(C(OC3C(=O)O)O)O)O)O)O)C(=O)O)O)O

InChI

InChI=1S/C18H26O19/c19-1-2(20)10(13(26)27)36-17(6(1)24)35-9-4(22)7(25)18(37-12(9)15(30)31)34-8-3(21)5(23)16(32)33-11(8)14(28)29/h1-12,16-25,32H,(H,26,27)(H,28,29)(H,30,31)

InChIKey

LCLHHZYHLXDRQG-UHFFFAOYSA-N

Compound name

6-[2-carboxy-6-(2-carboxy-4,5,6-trihydroxyoxan-3-yl)oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

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]+	547.11408	216.7
[M+Na]+	569.09602	214.1
[M-H]-	545.09952	211.2
[M+NH4]+	564.14062	215.7
[M+K]+	585.06996	214.6
[M+H-H2O]+	529.10406	210.2
[M+HCOO]-	591.10500	218.0
[M+CH3COO]-	605.12065	222.6
[M+Na-2H]-	567.08147	241.2
[M]+	546.10625	215.2
[M]-	546.10735	215.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.11408

216.7

[M+Na]+

569.09602

214.1

[M-H]-

545.09952

211.2

[M+NH4]+

564.14062

215.7

[M+K]+

585.06996

214.6

[M+H-H2O]+

529.10406

210.2

[M+HCOO]-

591.10500

218.0

[M+CH3COO]-

605.12065

222.6

[M+Na-2H]-

567.08147

241.2

[M]+

546.10625

215.2

[M]-

546.10735

215.2

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

Glytoucan:g81858vj

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe