D-myo-inositol, 1-o-alpha-d-galactopyranosyl- (C12H22O11)

Structural Information

Molecular Formula

SMILES

C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC2[C@@H]([C@H](C([C@H]([C@H]2O)O)O)O)O)O)O)O)O

InChI

InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5?,6-,7+,8-,9-,10-,11?,12-/m1/s1

InChIKey

VCWMRQDBPZKXKG-SPBUTQSFSA-N

Compound name

(1R,2S,4R,5R)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol

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]+	343.123476	173.7
[M+Na]+	365.105418	177.3
[M-H]-	341.108924	169.3
[M+NH4]+	360.150023	179.9
[M+K]+	381.079358	176.8
[M+H-H2O]+	325.113460	168.0
[M+HCOO]-	387.114401	177.0
[M+CH3COO]-	401.130051	198.4
[M+Na-2H]-	363.090866	169.1
[M]+	342.11565142	168.2
[M]-	342.11674858	168.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

343.123476

173.7

[M+Na]+

365.105418

177.3

[M-H]-

341.108924

169.3

[M+NH4]+

360.150023

179.9

[M+K]+

381.079358

176.8

[M+H-H2O]+

325.113460

168.0

[M+HCOO]-

387.114401

177.0

[M+CH3COO]-

401.130051

198.4

[M+Na-2H]-

363.090866

169.1

[M]+

342.11565142

168.2

[M]-

342.11674858

168.2

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

D-myo-inositol, 1-o-alpha-d-galactopyranosyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe