CID 53480394

Schembl30315962

Structural Information

Molecular Formula
C83H148O17P2
SMILES
CCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O
InChI
InChI=1S/C83H148O17P2/c1-5-9-13-17-21-25-29-33-37-38-42-44-48-52-56-60-64-68-81(86)94-74-79(100-83(88)70-66-62-58-54-50-46-41-36-32-28-24-20-16-12-8-4)76-98-102(91,92)96-72-77(84)71-95-101(89,90)97-75-78(99-82(87)69-65-61-57-53-49-45-40-35-31-27-23-19-15-11-7-3)73-93-80(85)67-63-59-55-51-47-43-39-34-30-26-22-18-14-10-6-2/h21-22,24-28,31,33-34,36-37,39,41,77-79,84H,5-20,23,29-30,32,35,38,40,42-76H2,1-4H3,(H,89,90)(H,91,92)/b25-21-,26-22-,28-24-,31-27-,37-33-,39-34-,41-36-/t77?,78-,79-/m1/s1
InChIKey
QSHDOHMGNDDGRW-HSLGTHJQSA-N
Compound name
[(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

1479.0192 Da
Monoisotopic Mass

25.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1480.0265 435.8
[M+Na]+ 1502.0084 430.3
[M-H]- 1478.0119 427.8
[M+NH4]+ 1497.0530 454.5
[M+K]+ 1517.9824 447.2
[M+H-H2O]+ 1462.0165 417.3
[M+HCOO]- 1524.0174 415.7
[M+CH3COO]- 1538.0331 381.3
[M+Na-2H]- 1499.9939 399.3
[M]+ 1479.0187 460.1
[M]- 1479.0197 460.1
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