CID 131769755

Schembl30316278

Structural Information

Molecular Formula
C89H146O17P2
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](COP(=O)(OCC(O)COP(=O)(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)O)O)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C89H146O17P2/c1-5-9-13-17-21-25-29-33-37-39-41-43-47-49-53-57-61-65-69-73-86(91)99-79-84(105-88(93)75-71-67-63-59-55-51-45-35-31-27-23-19-15-11-7-3)81-103-107(95,96)101-77-83(90)78-102-108(97,98)104-82-85(106-89(94)76-72-68-64-60-56-52-46-36-32-28-24-20-16-12-8-4)80-100-87(92)74-70-66-62-58-54-50-48-44-42-40-38-34-30-26-22-18-14-10-6-2/h9-10,13-14,21-22,25-26,33-38,41-46,49-50,53-54,61-62,65-66,83-85,90H,5-8,11-12,15-20,23-24,27-32,39-40,47-48,51-52,55-60,63-64,67-82H2,1-4H3,(H,95,96)(H,97,98)/b13-9-,14-10-,25-21-,26-22-,37-33-,38-34-,43-41-,44-42-,45-35-,46-36-,53-49-,54-50-,65-61-,66-62-/t84-,85-/m1/s1
InChIKey
SZEHNMFMZXOGNP-QPQIVWMRSA-N
Compound name
[(2R)-3-[[3-[[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (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

1
Patents

1549.0035 Da
Monoisotopic Mass

24.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1550.0108 439.9
[M+Na]+ 1571.9927 437.7
[M-H]- 1547.9962 435.4
[M+NH4]+ 1567.0373 460.6
[M+K]+ 1587.9667 453.5
[M+H-H2O]+ 1532.0008 421.7
[M+HCOO]- 1594.0017 423.5
[M+CH3COO]- 1608.0174 387.3
[M+Na-2H]- 1569.9782 405.2
[M]+ 1549.0030 465.8
[M]- 1549.0040 465.8
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