PubChemLite - D-glycero-d-manno-heptose 1,7-bisphosphate (C7H16O13P2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C7H16O13P2/c8-2(1-18-21(12,13)14)6-4(10)3(9)5(11)7(19-6)20-22(15,16)17/h2-11H,1H2,(H2,12,13,14)(H2,15,16,17)/t2-,3+,4+,5+,6-,7?/m1/s1

InChIKey

LMTGTTLGDUACSJ-NNPWBXLPSA-N

Compound name

[(2R)-2-hydroxy-2-[(2R,3S,4S,5S)-3,4,5-trihydroxy-6-phosphonooxyoxan-2-yl]ethyl] 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]+	371.01390	172.1
[M+Na]+	392.99584	174.0
[M-H]-	368.99934	163.1
[M+NH4]+	388.04044	167.1
[M+K]+	408.96978	177.0
[M+H-H2O]+	353.00388	162.5
[M+HCOO]-	415.00482	190.3
[M+CH3COO]-	429.02047	199.8
[M+Na-2H]-	390.98129	172.0
[M]+	370.00607	172.0
[M]-	370.00717	172.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.01390

172.1

[M+Na]+

392.99584

174.0

[M-H]-

368.99934

163.1

[M+NH4]+

388.04044

167.1

[M+K]+

408.96978

177.0

[M+H-H2O]+

353.00388

162.5

[M+HCOO]-

415.00482

190.3

[M+CH3COO]-

429.02047

199.8

[M+Na-2H]-

390.98129

172.0

[M]+

370.00607

172.0

[M]-

370.00717

172.0

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

D-glycero-d-manno-heptose 1,7-bisphosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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