PubChemLite - 4 -deoxy d-lactose (C12H22O10)

Structural Information

Molecular Formula

SMILES

C1[C@H](O[C@H]([C@@H]([C@H]1O)O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)CO

InChI

InChI=1S/C12H22O10/c13-2-4-1-5(15)7(16)12(20-4)22-10-6(3-14)21-11(19)9(18)8(10)17/h4-19H,1-3H2/t4-,5-,6+,7+,8+,9+,10+,11+,12-/m0/s1

InChIKey

DSYGIMVFFQCOQZ-KYYLAPRMSA-N

Compound name

(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol

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]+	327.12858	171.8
[M+Na]+	349.11052	175.0
[M-H]-	325.11402	170.2
[M+NH4]+	344.15512	178.4
[M+K]+	365.08446	175.5
[M+H-H2O]+	309.11856	165.4
[M+HCOO]-	371.11950	177.2
[M+CH3COO]-	385.13515	196.1
[M+Na-2H]-	347.09597	169.9
[M]+	326.12075	168.1
[M]-	326.12185	168.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

327.12858

171.8

[M+Na]+

349.11052

175.0

[M-H]-

325.11402

170.2

[M+NH4]+

344.15512

178.4

[M+K]+

365.08446

175.5

[M+H-H2O]+

309.11856

165.4

[M+HCOO]-

371.11950

177.2

[M+CH3COO]-

385.13515

196.1

[M+Na-2H]-

347.09597

169.9

[M]+

326.12075

168.1

[M]-

326.12185

168.1

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

4 -deoxy d-lactose

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe