CID 131793536

Cl(i-12:0/i-13:0/i-21:0/i-12:0)

Structural Information

Molecular Formula
C67H130O17P2
SMILES
CC(C)CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(C)C)O)OC(=O)CCCCCCCCC(C)C
InChI
InChI=1S/C67H130O17P2/c1-57(2)43-35-27-19-16-14-12-10-9-11-13-15-17-21-31-39-47-64(69)77-53-63(84-67(72)50-42-34-26-24-30-38-46-60(7)8)56-82-86(75,76)80-52-61(68)51-79-85(73,74)81-55-62(54-78-65(70)48-40-32-25-23-29-37-45-59(5)6)83-66(71)49-41-33-22-18-20-28-36-44-58(3)4/h57-63,68H,9-56H2,1-8H3,(H,73,74)(H,75,76)/t61-,62+,63+/m0/s1
InChIKey
YXOFUUKECIAECD-WJOGUDKKSA-N
Compound name
[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-(11-methyldodecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(10-methylundecanoyloxy)propyl] 19-methylicosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1268.8783 Da
Monoisotopic Mass

21.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1269.8856 383.5
[M+Na]+ 1291.8675 379.3
[M+NH4]+ 1286.9121 398.1
[M+K]+ 1307.8415 388.4
[M-H]- 1267.8710 378.3
[M+Na-2H]- 1289.8530 376.9
[M]+ 1268.8778 384.7
[M]- 1268.8788 384.7
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.