CID 6857403

1-phosphatidyl-1d-myo-inositol 3-phosphate

Structural Information

Molecular Formula
C11H20O16P2
SMILES
C([C@H](COP(=O)(O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)OP(=O)(O)O)O)O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C11H20O16P2/c12-4(13)1-3(11(18)19)2-25-29(23,24)27-10-7(16)5(14)6(15)9(8(10)17)26-28(20,21)22/h3,5-10,14-17H,1-2H2,(H,12,13)(H,18,19)(H,23,24)(H2,20,21,22)/t3-,5+,6+,7-,8-,9-,10+/m1/s1
InChIKey
YKMGQFUXYYTRLF-SLJXNWFNSA-N
Compound name
(2R)-2-[[hydroxy-[(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxymethyl]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

618
References

37
Patents

470.02264 Da
Monoisotopic Mass

-6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.02992 191.6
[M+Na]+ 493.01186 191.4
[M+NH4]+ 488.05646 195.0
[M+K]+ 508.98580 188.3
[M-H]- 469.01536 195.7
[M+Na-2H]- 490.99731 200.4
[M]+ 470.02209 191.9
[M]- 470.02319 191.9
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