CID 443223

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

Structural Information

Molecular Formula
C7H16O13P2
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

compound 2d structure
2
Annotation Hits

1
References

40
Patents

370.00662 Da
Monoisotopic Mass

-5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.01390 171.3
[M+Na]+ 392.99584 171.2
[M+NH4]+ 388.04044 173.7
[M+K]+ 408.96978 168.4
[M-H]- 368.99934 162.1
[M+Na-2H]- 390.98129 163.7
[M]+ 370.00607 167.3
[M]- 370.00717 167.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe