CID 131704328

Kelacid

Structural Information

Molecular Formula
C12H20O12P2
SMILES
C1(C(C(OC(C1OC2C(C(C(C(O2)C(=O)O)P)O)O)C(=O)O)OP)O)O
InChI
InChI=1S/C12H20O12P2/c13-1-3(15)12(24-26)22-6(9(17)18)5(1)21-11-4(16)2(14)8(25)7(23-11)10(19)20/h1-8,11-16H,25-26H2,(H,17,18)(H,19,20)
InChIKey
FHVDTGUDJYJELY-UHFFFAOYSA-N
Compound name
3-(6-carboxy-3,4-dihydroxy-5-phosphanyloxan-2-yl)oxy-4,5-dihydroxy-6-phosphanyloxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

58203
Patents

418.043 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.05028 189.9
[M+Na]+ 441.03222 192.0
[M-H]- 417.03572 187.3
[M+NH4]+ 436.07682 194.0
[M+K]+ 457.00616 195.6
[M+H-H2O]+ 401.04026 178.8
[M+HCOO]- 463.04120 205.4
[M+CH3COO]- 477.05685 219.7
[M+Na-2H]- 439.01767 181.1
[M]+ 418.04245 190.1
[M]- 418.04355 190.1
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