CID 131767649

Schembl30316243

Structural Information

Molecular Formula
C91H150O17P2
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)O)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C91H150O17P2/c1-5-9-13-17-21-25-29-33-37-40-42-45-49-53-57-61-65-69-73-77-90(95)107-86(81-101-88(93)75-71-67-63-59-55-51-47-36-32-28-24-20-16-12-8-4)83-105-109(97,98)103-79-85(92)80-104-110(99,100)106-84-87(82-102-89(94)76-72-68-64-60-56-52-48-44-39-35-31-27-23-19-15-11-7-3)108-91(96)78-74-70-66-62-58-54-50-46-43-41-38-34-30-26-22-18-14-10-6-2/h9,13,21-23,25-27,33-35,37-39,42-43,45-46,48,52-54,57-58,60,64,66,70,85-87,92H,5-8,10-12,14-20,24,28-32,36,40-41,44,47,49-51,55-56,59,61-63,65,67-69,71-84H2,1-4H3,(H,97,98)(H,99,100)/b13-9-,25-21-,26-22-,27-23-,37-33-,38-34-,39-35-,45-42-,46-43-,52-48-,57-53-,58-54-,64-60-,70-66-/t85-,86+,87+/m0/s1
InChIKey
ZOSGWWXIFMGNCW-IBHSTXHISA-N
Compound name
[(2R)-1-[[(2S)-3-[[(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

1577.0348 Da
Monoisotopic Mass

25.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1578.0421 444.0
[M+Na]+ 1600.0240 441.5
[M-H]- 1576.0275 438.8
[M+NH4]+ 1595.0686 464.6
[M+K]+ 1615.9980 457.9
[M+H-H2O]+ 1560.0321 425.8
[M+HCOO]- 1622.0330 426.9
[M+CH3COO]- 1636.0487 390.5
[M+Na-2H]- 1598.0095 408.8
[M]+ 1577.0343 470.9
[M]- 1577.0353 470.9
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

patents stripe