PubChemLite - 13718-94-0 (C12H22O11)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

RJPPRBMGVWEZRR-WTZPKTTFSA-N

Compound name

(3S,4R,5R)-1,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-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]+	343.12348	171.4
[M+Na]+	365.10542	172.2
[M-H]-	341.10892	164.0
[M+NH4]+	360.15002	177.2
[M+K]+	381.07936	173.5
[M+H-H2O]+	325.11346	165.4
[M+HCOO]-	387.11440	175.8
[M+CH3COO]-	401.13005	197.9
[M+Na-2H]-	363.09087	165.9
[M]+	342.11565	168.5
[M]-	342.11675	168.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

343.12348

171.4

[M+Na]+

365.10542

172.2

[M-H]-

341.10892

164.0

[M+NH4]+

360.15002

177.2

[M+K]+

381.07936

173.5

[M+H-H2O]+

325.11346

165.4

[M+HCOO]-

387.11440

175.8

[M+CH3COO]-

401.13005

197.9

[M+Na-2H]-

363.09087

165.9

[M]+

342.11565

168.5

[M]-

342.11675

168.5

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

13718-94-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe