CID 52928220

Refchem:709346

Structural Information

Molecular Formula
C49H87O13P
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC/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/C49H87O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(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)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,25,27,41,44-49,52-56H,3-10,12,14-16,18,20,23-24,26,28-40H2,1-2H3,(H,57,58)/b13-11-,19-17-,22-21-,27-25-/t41-,44?,45-,46?,47?,48?,49?/m1/s1
InChIKey
CRHVNDIIVMMHRQ-QGCDSFJZSA-N
Compound name
[(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-octadecanoyloxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

914.58844 Da
Monoisotopic Mass

11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 915.59572 308.6
[M+Na]+ 937.57766 303.7
[M-H]- 913.58116 300.9
[M+NH4]+ 932.62226 308.9
[M+K]+ 953.55160 308.1
[M+H-H2O]+ 897.58570 294.3
[M+HCOO]- 959.58664 307.7
[M+CH3COO]- 973.60229 306.7
[M+Na-2H]- 935.56311 280.6
[M]+ 914.58789 305.7
[M]- 914.58899 305.7
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.