Rvk1oo8821 (C12H22O11)

Structural Information

Molecular Formula

SMILES

C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)OCC(=O)[C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O

InChI

InChI=1S/C12H22O11/c13-1-5(16)8(18)9(19)6(17)3-22-12(4-15)11(21)10(20)7(2-14)23-12/h5,7-11,13-16,18-21H,1-4H2/t5-,7-,8-,9-,10-,11+,12-/m1/s1

InChIKey

QGQYPBMXRYBEPG-SWONWRTFSA-N

Compound name

(3S,4R,5R)-1-[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5,6-tetrahydroxyhexan-2-one

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	171.3
[M+Na]+	365.105418	172.8
[M-H]-	341.108924	164.1
[M+NH4]+	360.150023	180.7
[M+K]+	381.079358	173.9
[M+H-H2O]+	325.113460	167.6
[M+HCOO]-	387.114401	177.6
[M+CH3COO]-	401.130051	194.9
[M+Na-2H]-	363.090866	167.5
[M]+	342.11565142	170.4
[M]-	342.11674858	170.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

343.123476

171.3

[M+Na]+

365.105418

172.8

[M-H]-

341.108924

164.1

[M+NH4]+

360.150023

180.7

[M+K]+

381.079358

173.9

[M+H-H2O]+

325.113460

167.6

[M+HCOO]-

387.114401

177.6

[M+CH3COO]-

401.130051

194.9

[M+Na-2H]-

363.090866

167.5

[M]+

342.11565142

170.4

[M]-

342.11674858

170.4

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

Rvk1oo8821

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe