PubChemLite - Melibiose, pure (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@H](C=O)O)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/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8+,9+,10-,11+,12-/m0/s1

InChIKey

AYRXSINWFIIFAE-YJOKQAJESA-N

Compound name

(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal

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	172.8
[M+Na]+	365.10542	174.0
[M+NH4]+	360.15002	172.0
[M+K]+	381.07936	178.9
[M-H]-	341.10892	165.9
[M+Na-2H]-	363.09087	165.6
[M]+	342.11565	169.8
[M]-	342.11675	169.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

343.12348

172.8

[M+Na]+

365.10542

174.0

[M+NH4]+

360.15002

172.0

[M+K]+

381.07936

178.9

[M-H]-

341.10892

165.9

[M+Na-2H]-

363.09087

165.6

[M]+

342.11565

169.8

[M]-

342.11675

169.8

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

Melibiose, pure

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe