CID 118797923

Phosphatidylinositol(38:3)

Structural Information

Molecular Formula
C47H85O13P
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O
InChI
InChI=1S/C47H85O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(48)57-37-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,39,42-47,50-54H,3-10,12,14-16,19,22-38H2,1-2H3,(H,55,56)/b13-11-,18-17-,21-20-/t39-,42?,43-,44+,45-,46-,47?/m1/s1
InChIKey
MHKWHDPIKFAACP-DAXMFMIASA-N
Compound name
[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

888.57275 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 889.58003 304.7
[M+Na]+ 911.56197 299.5
[M-H]- 887.56547 296.9
[M+NH4]+ 906.60657 304.7
[M+K]+ 927.53591 303.6
[M+H-H2O]+ 871.57001 290.5
[M+HCOO]- 933.57095 303.7
[M+CH3COO]- 947.58660 302.6
[M+Na-2H]- 909.54742 276.9
[M]+ 888.57220 301.6
[M]- 888.57330 301.6
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.