PubChemLite - Mannosylinositol-1-phosphate (C12H23O14P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C12H23O14P/c13-1-2-3(14)4(15)9(20)12(24-2)25-10-7(18)5(16)6(17)8(19)11(10)26-27(21,22)23/h2-20H,1H2,(H2,21,22,23)/t2-,3-,4+,5-,6-,7+,8-,9+,10-,11-,12?/m1/s1

InChIKey

UJXBXUSHOWRLIG-JDLYWALLSA-N

Compound name

[(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] 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	186.4
[M+Na]+	445.07177	188.1
[M-H]-	421.07527	180.3
[M+NH4]+	440.11637	185.8
[M+K]+	461.04571	185.6
[M+H-H2O]+	405.07981	177.8
[M+HCOO]-	467.08075	188.9
[M+CH3COO]-	481.09640	212.6
[M+Na-2H]-	443.05722	205.2
[M]+	422.08200	178.3
[M]-	422.08310	178.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.08983

186.4

[M+Na]+

445.07177

188.1

[M-H]-

421.07527

180.3

[M+NH4]+

440.11637

185.8

[M+K]+

461.04571

185.6

[M+H-H2O]+

405.07981

177.8

[M+HCOO]-

467.08075

188.9

[M+CH3COO]-

481.09640

212.6

[M+Na-2H]-

443.05722

205.2

[M]+

422.08200

178.3

[M]-

422.08310

178.3

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

Mannosylinositol-1-phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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