CID 131782319

Cl(a-13:0/a-25:0/i-24:0/a-25:0)[rac]

Structural Information

Molecular Formula
C96H188O17P2
SMILES
CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)O
InChI
InChI=1S/C96H188O17P2/c1-9-87(6)73-65-57-49-43-37-31-25-19-13-16-22-28-34-40-46-52-62-70-78-95(100)112-91(82-106-93(98)76-68-60-51-45-39-33-27-21-15-12-18-24-30-36-42-48-56-64-72-86(4)5)84-110-114(102,103)108-80-90(97)81-109-115(104,105)111-85-92(83-107-94(99)77-69-61-55-54-59-67-75-89(8)11-3)113-96(101)79-71-63-53-47-41-35-29-23-17-14-20-26-32-38-44-50-58-66-74-88(7)10-2/h86-92,97H,9-85H2,1-8H3,(H,102,103)(H,104,105)/t87?,88?,89?,90-,91-,92-/m1/s1
InChIKey
QVZKOGOOJYKKDY-GSKLKBMLSA-N
Compound name
[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(22-methyltetracosanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(22-methyltricosanoyloxy)propan-2-yl] 22-methyltetracosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1675.3322 Da
Monoisotopic Mass

37.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1676.3395 474.3
[M+Na]+ 1698.3214 465.6
[M-H]- 1674.3249 462.2
[M+NH4]+ 1693.3660 497.4
[M+K]+ 1714.2954 491.7
[M+H-H2O]+ 1658.3295 457.8
[M+HCOO]- 1720.3304 436.3
[M+CH3COO]- 1734.3461 402.3
[M+Na-2H]- 1696.3069 435.1
[M]+ 1675.3317 510.3
[M]- 1675.3327 510.3
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.