PubChemLite - Sucrose-6-phosphate (C12H23O14P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C12H23O14P/c13-1-4-7(16)10(19)12(3-14,25-4)26-11-9(18)8(17)6(15)5(24-11)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1

InChIKey

WQQSIXKPRAUZJL-UGDNZRGBSA-N

Compound name

[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-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	184.0
[M+Na]+	445.07177	185.6
[M-H]-	421.07527	178.7
[M+NH4]+	440.11637	188.9
[M+K]+	461.04571	188.6
[M+H-H2O]+	405.07981	178.0
[M+HCOO]-	467.08075	192.3
[M+CH3COO]-	481.09640	209.5
[M+Na-2H]-	443.05722	202.0
[M]+	422.08200	177.6
[M]-	422.08310	177.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.08983

184.0

[M+Na]+

445.07177

185.6

[M-H]-

421.07527

178.7

[M+NH4]+

440.11637

188.9

[M+K]+

461.04571

188.6

[M+H-H2O]+

405.07981

178.0

[M+HCOO]-

467.08075

192.3

[M+CH3COO]-

481.09640

209.5

[M+Na-2H]-

443.05722

202.0

[M]+

422.08200

177.6

[M]-

422.08310

177.6

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

Sucrose-6-phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe