CID 156920668

Qrzbfppxzgnimv-gvbmsadzsa-n

Structural Information

Molecular Formula
C83H162O17P2
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC)OC(=O)CCCCCCCCCCCCC(C)CC)O
InChI
InChI=1S/C83H162O17P2/c1-6-10-13-16-19-22-24-26-28-30-32-33-35-37-39-41-43-48-53-58-63-68-82(87)100-79(73-94-81(86)67-62-57-52-47-42-40-38-36-34-31-29-27-25-23-20-17-14-11-7-2)75-98-102(91,92)96-71-77(84)70-95-101(89,90)97-74-78(72-93-80(85)66-61-56-51-21-18-15-12-8-3)99-83(88)69-64-59-54-49-45-44-46-50-55-60-65-76(5)9-4/h76-79,84H,6-75H2,1-5H3,(H,89,90)(H,91,92)/t76?,77-,78+,79+/m0/s1
InChIKey
QRZBFPPXZGNIMV-GVBMSADZSA-N
Compound name
[(2R)-1-docosanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylhexadecanoyloxy)-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] tetracosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1493.1288 Da
Monoisotopic Mass

31.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1494.1361 447.8
[M+Na]+ 1516.1180 438.8
[M-H]- 1492.1215 435.6
[M+NH4]+ 1511.1626 466.2
[M+K]+ 1532.0920 459.4
[M+H-H2O]+ 1476.1261 429.5
[M+HCOO]- 1538.1270 419.9
[M+CH3COO]- 1552.1427 384.8
[M+Na-2H]- 1514.1035 408.8
[M]+ 1493.1283 474.4
[M]- 1493.1293 474.4
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

No patent data available for this compound.