CID 131796430

Cl(i-12:0/a-25:0/a-25:0/i-24:0)[rac]

Structural Information

Molecular Formula
C95H186O17P2
SMILES
CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)O)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C95H186O17P2/c1-9-87(7)73-65-57-48-42-36-30-24-18-12-15-20-26-32-38-44-50-59-67-75-92(97)105-81-90(111-94(99)77-69-61-51-45-39-33-27-21-14-11-17-23-29-35-41-47-55-63-71-85(3)4)83-109-113(101,102)107-79-89(96)80-108-114(103,104)110-84-91(82-106-93(98)76-68-60-54-53-56-64-72-86(5)6)112-95(100)78-70-62-52-46-40-34-28-22-16-13-19-25-31-37-43-49-58-66-74-88(8)10-2/h85-91,96H,9-84H2,1-8H3,(H,101,102)(H,103,104)/t87?,88?,89-,90-,91-/m1/s1
InChIKey
FNMFLNLWAFZVHR-HTWGYSDISA-N
Compound name
[(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(22-methyltetracosanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(22-methyltricosanoyloxy)propyl] 22-methyltetracosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1661.3165 Da
Monoisotopic Mass

36.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1662.3238 472.3
[M+Na]+ 1684.3057 463.7
[M-H]- 1660.3092 460.5
[M+NH4]+ 1679.3503 495.4
[M+K]+ 1700.2797 489.5
[M+H-H2O]+ 1644.3138 455.8
[M+HCOO]- 1706.3147 434.5
[M+CH3COO]- 1720.3304 401.0
[M+Na-2H]- 1682.2912 433.2
[M]+ 1661.3160 507.7
[M]- 1661.3170 507.7
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.