PubChemLite - Lactose 6-phosphate (C12H23O14P)

Structural Information

Molecular Formula

SMILES

C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COP(=O)(O)O)O)O)O)O

InChI

InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+/m1/s1

InChIKey

ITPHOIFCAFNCLL-QKKXKWKRSA-N

Compound name

[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl dihydrogen phosphate

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]+	423.08983	186.2
[M+Na]+	445.07177	187.4
[M+NH4]+	440.11637	184.0
[M+K]+	461.04571	193.7
[M-H]-	421.07527	181.3
[M+Na-2H]-	443.05722	178.1
[M]+	422.08200	183.7
[M]-	422.08310	183.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.08983

186.2

[M+Na]+

445.07177

187.4

[M+NH4]+

440.11637

184.0

[M+K]+

461.04571

193.7

[M-H]-

421.07527

181.3

[M+Na-2H]-

443.05722

178.1

[M]+

422.08200

183.7

[M]-

422.08310

183.7

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

Lactose 6-phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe