PubChemLite - Trehalose-6-phosphate (C12H23O14P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)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

LABSPYBHMPDTEL-LIZSDCNHSA-N

Compound name

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-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	187.9
[M+Na]+	445.07177	188.9
[M-H]-	421.07527	182.4
[M+NH4]+	440.11637	189.2
[M+K]+	461.04571	192.2
[M+H-H2O]+	405.07981	179.0
[M+HCOO]-	467.08075	194.2
[M+CH3COO]-	481.09640	212.9
[M+Na-2H]-	443.05722	210.6
[M]+	422.08200	183.7
[M]-	422.08310	183.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.08983

187.9

[M+Na]+

445.07177

188.9

[M-H]-

421.07527

182.4

[M+NH4]+

440.11637

189.2

[M+K]+

461.04571

192.2

[M+H-H2O]+

405.07981

179.0

[M+HCOO]-

467.08075

194.2

[M+CH3COO]-

481.09640

212.9

[M+Na-2H]-

443.05722

210.6

[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.

Trehalose-6-phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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