CID 53262311

Bis(1l-myo-inositol) 3,1'-phosphate 1-phosphate(3-)

Structural Information

Molecular Formula
C12H24O17P2
SMILES
[C@@H]1([C@@H]([C@H]([C@H]([C@H]([C@@H]1O)OP(=O)(O)OC2[C@H]([C@H](C([C@H]([C@@H]2O)O)O)O)O)O)OP(=O)(O)O)O)O
InChI
InChI=1S/C12H24O17P2/c13-1-2(14)5(17)10(6(18)3(1)15)28-31(25,26)29-12-8(20)4(16)7(19)11(9(12)21)27-30(22,23)24/h1-21H,(H,25,26)(H2,22,23,24)/t1?,2-,3+,4-,5-,6-,7-,8+,9+,10?,11+,12-/m0/s1
InChIKey
ZFRNHZNPYSOZBU-VGKACDALSA-N
Compound name
[(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] [(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

502.04886 Da
Monoisotopic Mass

-8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.05614 186.9
[M+Na]+ 525.03808 189.5
[M-H]- 501.04158 183.5
[M+NH4]+ 520.08268 186.7
[M+K]+ 541.01202 185.4
[M+H-H2O]+ 485.04612 175.2
[M+HCOO]- 547.04706 189.8
[M+CH3COO]- 561.06271 226.8
[M+Na-2H]- 523.02353 204.1
[M]+ 502.04831 174.2
[M]- 502.04941 174.2
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.