CID 155293243

Ns00071995

Structural Information

Molecular Formula
C9H19O17P3
SMILES
C(C(=O)COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)O
InChI
InChI=1S/C9H19O17P3/c10-1-3(11)2-23-29(21,22)26-7-4(12)5(13)8(24-27(15,16)17)9(6(7)14)25-28(18,19)20/h4-10,12-14H,1-2H2,(H,21,22)(H2,15,16,17)(H2,18,19,20)/t4-,5+,6+,7-,8-,9-/m1/s1
InChIKey
JBQPYAMQMBKZDT-JZHWRPJLSA-N
Compound name
(3-hydroxy-2-oxopropyl) [(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

491.98352 Da
Monoisotopic Mass

-7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.99080 177.8
[M+Na]+ 514.97274 180.8
[M-H]- 490.97624 177.0
[M+NH4]+ 510.01734 205.5
[M+K]+ 530.94668 174.4
[M+H-H2O]+ 474.98078 165.3
[M+HCOO]- 536.98172 221.4
[M+CH3COO]- 550.99737 222.0
[M+Na-2H]- 512.95819 191.5
[M]+ 491.98297 163.6
[M]- 491.98407 163.6
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.