CID 121969

Myo-inositol 1,3,4,6-tetrakisphosphate

Structural Information

Molecular Formula
C6H16O18P4
SMILES
[C@H]1([C@H](C([C@H]([C@@H](C1O)OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O
InChI
InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)5(23-27(15,16)17)2(8)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1?,2?,3-,4+,5-,6+
InChIKey
ZAWIXNGTTZTBKV-IUHIMVDQSA-N
Compound name
[(1S,3R,4R,6S)-2,5-dihydroxy-3,4,6-triphosphonooxycyclohexyl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

26
References

55
Patents

499.9287 Da
Monoisotopic Mass

-8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.93598 172.6
[M+Na]+ 522.91792 176.7
[M-H]- 498.92142 173.0
[M+NH4]+ 517.96252 173.1
[M+K]+ 538.89186 170.4
[M+H-H2O]+ 482.92596 161.3
[M+HCOO]- 544.92690 176.7
[M+CH3COO]- 558.94255 221.8
[M+Na-2H]- 520.90337 184.6
[M]+ 499.92815 153.7
[M]- 499.92925 153.7
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