CID 131787829

Cl(i-12:0/i-19:0/i-15:0/i-18:0)

Structural Information

Molecular Formula
C73H142O17P2
SMILES
CC(C)CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC(C)C)O
InChI
InChI=1S/C73H142O17P2/c1-63(2)49-41-33-25-19-14-10-9-11-16-22-29-39-47-55-73(78)90-69(60-84-71(76)54-46-38-32-31-36-44-52-66(7)8)62-88-92(81,82)86-58-67(74)57-85-91(79,80)87-61-68(59-83-70(75)53-45-37-28-24-18-21-27-35-43-51-65(5)6)89-72(77)56-48-40-30-23-17-13-12-15-20-26-34-42-50-64(3)4/h63-69,74H,9-62H2,1-8H3,(H,79,80)(H,81,82)/t67-,68-,69-/m1/s1
InChIKey
PVUYXMXGVPNLJD-SHBPMHELSA-N
Compound name
[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(16-methylheptadecanoyloxy)-3-(13-methyltetradecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 17-methyloctadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1352.9722 Da
Monoisotopic Mass

25.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1353.979476 423.0
[M+Na]+ 1375.961418 416.8
[M-H]- 1351.964924 418.2
[M+NH4]+ 1371.006023 445.4
[M+K]+ 1391.935358 435.1
[M+H-H2O]+ 1335.969460 406.6
[M+HCOO]- 1397.970401 391.1
[M+CH3COO]- 1411.986051 368.1
[M+Na-2H]- 1373.946866 388.4
[M]+ 1352.97165142 447.1
[M]- 1352.97274858 447.1
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

No patent data available for this compound.