CID 52928062

Pi(20:4(5z,8z,11z,14z)/20:3(8z,11z,14z))

Structural Information

Molecular Formula
C49H81O13P
SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/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/C49H81O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,29,31,41,44-49,52-56H,3-10,15-16,21-22,27-28,30,32-40H2,1-2H3,(H,57,58)/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-/t41-,44?,45-,46?,47?,48?,49?/m1/s1
InChIKey
XFHXRVIODBIWSL-WEXHEPBYSA-N
Compound name
[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]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

908.5415 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 909.54878 302.6
[M+Na]+ 931.53072 299.5
[M-H]- 907.53422 297.3
[M+NH4]+ 926.57532 303.8
[M+K]+ 947.50466 302.5
[M+H-H2O]+ 891.53876 288.5
[M+HCOO]- 953.53970 304.2
[M+CH3COO]- 967.55535 304.0
[M+Na-2H]- 929.51617 276.2
[M]+ 908.54095 299.1
[M]- 908.54205 299.1
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.