CID 53477912

1-phosphatidyl-d-myo-inositol

Structural Information

Molecular Formula
C11H19O13P
SMILES
C(C(COP(=O)(O)OC1[C@@H]([C@H](C(C([C@@H]1O)O)O)O)O)OC=O)OC=O
InChI
InChI=1S/C11H19O13P/c12-3-21-1-5(22-4-13)2-23-25(19,20)24-11-9(17)7(15)6(14)8(16)10(11)18/h3-11,14-18H,1-2H2,(H,19,20)/t5?,6?,7-,8?,9+,10-,11?/m0/s1
InChIKey
GUBXYMKIJFOYOA-WSRCIYAPSA-N
Compound name
[2-formyloxy-3-[hydroxy-[(2S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] formate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

96
Patents

390.05634 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.06362 171.7
[M+Na]+ 413.04556 174.4
[M-H]- 389.04906 165.4
[M+NH4]+ 408.09016 183.3
[M+K]+ 429.01950 176.3
[M+H-H2O]+ 373.05360 163.6
[M+HCOO]- 435.05454 202.4
[M+CH3COO]- 449.07019 207.3
[M+Na-2H]- 411.03101 169.9
[M]+ 390.05579 175.7
[M]- 390.05689 175.7
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