Refchem:970510 (C18H32O16)

Structural Information

Molecular Formula

SMILES

C(C1C(C(C(C(O1)OC2C(C(OC(C2O)OCC3C(C(C(C(O3)O)O)O)O)CO)O)O)O)O)O

InChI

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

InChIKey

GEMKLMOVLYWXIB-UHFFFAOYSA-N

Compound name

6-[[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol

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	211.7
[M+Na]+	527.158258	210.9
[M-H]-	503.161764	203.0
[M+NH4]+	522.202863	210.4
[M+K]+	543.132198	212.0
[M+H-H2O]+	487.166300	205.8
[M+HCOO]-	549.167241	212.9
[M+CH3COO]-	563.182891	217.6
[M+Na-2H]-	525.143706	235.1
[M]+	504.16849142	206.6
[M]-	504.16958858	206.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.176316

211.7

[M+Na]+

527.158258

210.9

[M-H]-

503.161764

203.0

[M+NH4]+

522.202863

210.4

[M+K]+

543.132198

212.0

[M+H-H2O]+

487.166300

205.8

[M+HCOO]-

549.167241

212.9

[M+CH3COO]-

563.182891

217.6

[M+Na-2H]-

525.143706

235.1

[M]+

504.16849142

206.6

[M]-

504.16958858

206.6

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

Refchem:970510

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe