CID 52928328

Pi(16:0/20:3(8z,11z,14z))

Structural Information

Molecular Formula
C45H81O13P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1C([C@@H](C(C(C1O)O)O)O)O)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C45H81O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,37,40-45,48-52H,3-10,12,14-16,19,21,23-36H2,1-2H3,(H,53,54)/b13-11-,18-17-,22-20-/t37-,40?,41-,42?,43?,44?,45?/m1/s1
InChIKey
VZEJFGXIOVVAES-KQIHDRGYSA-N
Compound name
[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

860.5415 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 861.54878 298.5
[M+Na]+ 883.53072 293.7
[M-H]- 859.53422 291.4
[M+NH4]+ 878.57532 298.5
[M+K]+ 899.50466 296.9
[M+H-H2O]+ 843.53876 284.5
[M+HCOO]- 905.53970 298.3
[M+CH3COO]- 919.55535 297.6
[M+Na-2H]- 881.51617 271.5
[M]+ 860.54095 295.0
[M]- 860.54205 295.0
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

No patent data available for this compound.