CID 118702182

Cl(1'-[18:0/20:0],3'-[20:0/16:0])

Structural Information

Molecular Formula
C83H162O17P2
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C83H162O17P2/c1-5-9-13-17-21-25-29-33-36-38-41-45-48-52-56-60-64-68-81(86)94-73-78(99-82(87)69-65-61-57-53-49-43-32-28-24-20-16-12-8-4)75-97-101(89,90)95-71-77(84)72-96-102(91,92)98-76-79(74-93-80(85)67-63-59-55-51-47-44-40-35-31-27-23-19-15-11-7-3)100-83(88)70-66-62-58-54-50-46-42-39-37-34-30-26-22-18-14-10-6-2/h77-79,84H,5-76H2,1-4H3,(H,89,90)(H,91,92)/t77-,78+,79+/m0/s1
InChIKey
SDYZREQLCVWVDJ-NUEDVNQUSA-N
Compound name
[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-icosanoyloxy-3-octadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1493.1288 Da
Monoisotopic Mass

31.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1494.1361 447.8
[M+Na]+ 1516.1180 438.4
[M-H]- 1492.1215 434.3
[M+NH4]+ 1511.1626 464.8
[M+K]+ 1532.0920 458.5
[M+H-H2O]+ 1476.1261 429.0
[M+HCOO]- 1538.1270 422.4
[M+CH3COO]- 1552.1427 384.8
[M+Na-2H]- 1514.1035 408.2
[M]+ 1493.1283 473.6
[M]- 1493.1293 473.6
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.