CID 168322416

Calcibind

Structural Information

Molecular Formula
C20H39O25P3
SMILES
CO[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)OC)COP(=O)(O)O)COP(=O)(O)O)COP(=O)(O)O
InChI
InChI=1S/C20H39O25P3/c1-36-15-6(3-38-46(27,28)29)42-19(13(25)9(15)21)45-17-8(5-40-48(33,34)35)43-20(14(26)11(17)23)44-16-7(4-39-47(30,31)32)41-18(37-2)12(24)10(16)22/h6-26H,3-5H2,1-2H3,(H2,27,28,29)(H2,30,31,32)(H2,33,34,35)/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+/m1/s1
InChIKey
OPGGJVPVXZGUFD-DZWSDULXSA-N
Compound name
[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-methoxy-6-(phosphonooxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-methoxy-2-(phosphonooxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

772.0993 Da
Monoisotopic Mass

-9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.10658 244.6
[M+Na]+ 795.08852 244.1
[M-H]- 771.09202 244.8
[M+NH4]+ 790.13312 244.2
[M+K]+ 811.06246 241.9
[M+H-H2O]+ 755.09656 240.2
[M+HCOO]- 817.09750 246.2
[M+CH3COO]- 831.11315 250.1
[M+Na-2H]- 793.07397 264.0
[M]+ 772.09875 226.5
[M]- 772.09985 226.5
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.