CID 122706463

Valienol 7-phosphate

Structural Information

Molecular Formula
C7H13O8P
SMILES
C1=C([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)COP(=O)(O)O
InChI
InChI=1S/C7H13O8P/c8-4-1-3(2-15-16(12,13)14)5(9)7(11)6(4)10/h1,4-11H,2H2,(H2,12,13,14)/t4-,5+,6-,7-/m0/s1
InChIKey
MRLBLQJGXWLBBK-VZFHVOOUSA-N
Compound name
[(3S,4S,5S,6R)-3,4,5,6-tetrahydroxycyclohexen-1-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

256.0348 Da
Monoisotopic Mass

-4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.04208 152.0
[M+Na]+ 279.02402 158.1
[M-H]- 255.02752 146.7
[M+NH4]+ 274.06862 165.4
[M+K]+ 294.99796 156.6
[M+H-H2O]+ 239.03206 145.3
[M+HCOO]- 301.03300 170.1
[M+CH3COO]- 315.04865 181.1
[M+Na-2H]- 277.00947 151.8
[M]+ 256.03425 150.3
[M]- 256.03535 150.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.