CID 42607497

20:4 lyso-pi

Structural Information

Molecular Formula
C29H49O12P
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)OC1C([C@@H](C(C(C1O)O)O)O)O)O
InChI
InChI=1S/C29H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(31)39-20-22(30)21-40-42(37,38)41-29-27(35)25(33)24(32)26(34)28(29)36/h6-7,9-10,12-13,15-16,22,24-30,32-36H,2-5,8,11,14,17-21H2,1H3,(H,37,38)/b7-6-,10-9-,13-12-,16-15-/t22-,24?,25-,26?,27?,28?,29?/m1/s1
InChIKey
LXUGKKVCSTYZFK-YPTWYXPQSA-N
Compound name
[(2R)-2-hydroxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

620.29614 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.30342 239.1
[M+Na]+ 643.28536 236.1
[M-H]- 619.28886 235.6
[M+NH4]+ 638.32996 234.9
[M+K]+ 659.25930 232.4
[M+H-H2O]+ 603.29340 225.0
[M+HCOO]- 665.29434 246.4
[M+CH3COO]- 679.30999 250.4
[M+Na-2H]- 641.27081 217.9
[M]+ 620.29559 231.2
[M]- 620.29669 231.2
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