CID 49866673

Pi(18:0/18:1(9z))

Structural Information

Molecular Formula
C45H85O13P
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C45H85O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,37,40-45,48-52H,3-17,19,21-36H2,1-2H3,(H,53,54)/b20-18-/t37-,40?,41-,42+,43-,44-,45?/m1/s1
InChIKey
YOBFISPJJWPPTK-BLPHCTTOSA-N
Compound name
[(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

864.57275 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 865.58003 303.2
[M+Na]+ 887.56197 297.1
[M-H]- 863.56547 294.4
[M+NH4]+ 882.60657 302.5
[M+K]+ 903.53591 301.3
[M+H-H2O]+ 847.57001 289.0
[M+HCOO]- 909.57095 301.1
[M+CH3COO]- 923.58660 299.4
[M+Na-2H]- 885.54742 275.0
[M]+ 864.57220 300.0
[M]- 864.57330 300.0
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

patents stripe