CID 52928022

Pi(20:3(8z,11z,14z)/18:1(9z))

Structural Information

Molecular Formula
C47H83O13P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OC1C([C@@H](C(C(C1O)O)O)O)O
InChI
InChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(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)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-23,39,42-47,50-54H,3-10,12,14-16,20,24-38H2,1-2H3,(H,55,56)/b13-11-,19-17-,21-18-,23-22-/t39-,42?,43-,44?,45?,46?,47?/m1/s1
InChIKey
QBLBBWQEGJSIHQ-JNPDZAKOSA-N
Compound name
[(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

886.5571 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 887.56438 302.5
[M+Na]+ 909.54632 298.0
[M-H]- 885.54982 295.5
[M+NH4]+ 904.59092 302.8
[M+K]+ 925.52026 301.5
[M+H-H2O]+ 869.55436 288.4
[M+HCOO]- 931.55530 302.4
[M+CH3COO]- 945.57095 301.7
[M+Na-2H]- 907.53177 275.3
[M]+ 886.55655 299.2
[M]- 886.55765 299.2
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

No patent data available for this compound.