CID 139319

Cyclic 2,3-bisphospho-d-glycerate(3-)

Structural Information

Molecular Formula
C3H6O9P2
SMILES
C1[C@@H](OP(=O)(OP(=O)(O1)O)O)C(=O)O
InChI
InChI=1S/C3H6O9P2/c4-3(5)2-1-10-13(6,7)12-14(8,9)11-2/h2H,1H2,(H,4,5)(H,6,7)(H,8,9)/t2-/m1/s1
InChIKey
PZJOIILIPTVGFU-UWTATZPHSA-N
Compound name
(6R)-2,4-dihydroxy-2,4-dioxo-1,3,5,2lambda5,4lambda5-trioxadiphosphepane-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

333
Patents

247.9487 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.95598 139.3
[M+Na]+ 270.93792 144.5
[M-H]- 246.94142 140.1
[M+NH4]+ 265.98252 153.5
[M+K]+ 286.91186 152.8
[M+H-H2O]+ 230.94596 131.4
[M+HCOO]- 292.94690 163.9
[M+CH3COO]- 306.96255 183.9
[M+Na-2H]- 268.92337 143.9
[M]+ 247.94815 139.8
[M]- 247.94925 139.8
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