CID 168432220

Chebi:195484

Structural Information

Molecular Formula
C49H83O13P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C49H83O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-23,26,28,41,44-49,52-56H,3-4,6,8-10,12,14-16,20,24-25,27,29-40H2,1-2H3,(H,57,58)/b7-5-,13-11-,19-17-,22-21-,23-18-,28-26-/t41-,44?,45-,46+,47-,48-,49?/m1/s1
InChIKey
CVDYOYNJWLXMAW-ASWRZJRTSA-N
Compound name
[(2R)-1-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

910.5571 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 911.56438 304.5
[M+Na]+ 933.54632 300.8
[M-H]- 909.54982 298.4
[M+NH4]+ 928.59092 305.4
[M+K]+ 949.52026 304.3
[M+H-H2O]+ 893.55436 290.4
[M+HCOO]- 955.55530 305.3
[M+CH3COO]- 969.57095 304.9
[M+Na-2H]- 931.53177 277.6
[M]+ 910.55655 301.2
[M]- 910.55765 301.2
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

No patent data available for this compound.