CID 131768613

Schembl30316094

Structural Information

Molecular Formula
C87H144O17P2
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)O
InChI
InChI=1S/C87H144O17P2/c1-5-9-13-17-21-25-29-33-36-38-40-42-45-49-52-56-60-64-68-72-85(90)98-77-82(103-86(91)73-69-65-61-57-53-47-32-28-24-20-16-12-8-4)79-101-105(93,94)99-75-81(88)76-100-106(95,96)102-80-83(78-97-84(89)71-67-63-59-55-51-48-44-35-31-27-23-19-15-11-7-3)104-87(92)74-70-66-62-58-54-50-46-43-41-39-37-34-30-26-22-18-14-10-6-2/h9-10,13-14,21-22,25-27,31,33-34,36-37,40-43,49-50,52,54,60,62,64,66,81-83,88H,5-8,11-12,15-20,23-24,28-30,32,35,38-39,44-48,51,53,55-59,61,63,65,67-80H2,1-4H3,(H,93,94)(H,95,96)/b13-9-,14-10-,25-21-,26-22-,31-27-,36-33-,37-34-,42-40-,43-41-,52-49-,54-50-,64-60-,66-62-/t81-,82-,83-/m1/s1
InChIKey
OVBGLVMEIFZBJK-QCGNYPJXSA-N
Compound name
[(2R)-3-[[(2R)-3-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

1522.9879 Da
Monoisotopic Mass

24.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1523.9952 436.9
[M+Na]+ 1545.9771 434.3
[M-H]- 1521.9806 432.2
[M+NH4]+ 1541.0217 457.2
[M+K]+ 1561.9511 449.8
[M+H-H2O]+ 1505.9852 418.6
[M+HCOO]- 1567.9861 420.2
[M+CH3COO]- 1582.0018 384.6
[M+Na-2H]- 1543.9626 402.1
[M]+ 1522.9874 461.9
[M]- 1522.9884 461.9
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