CID 24978548

Dtxsid5040883

Structural Information

Molecular Formula
C96H181N2O22P
SMILES
CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1OC[C@@H]2[C@@H](C([C@H]([C@H](O2)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)CO)OP(=O)(O)O)OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
InChI
InChI=1S/C96H181N2O22P/c1-7-13-19-25-31-37-39-45-51-57-63-69-85(104)114-79(67-61-55-49-43-35-29-23-17-11-5)73-84(103)98-90-94(119-88(107)74-80(68-62-56-50-44-36-30-24-18-12-6)115-86(105)70-64-58-52-46-40-38-32-26-20-14-8-2)93(120-121(110,111)112)81(75-99)117-96(90)113-76-82-92(118-87(106)72-78(101)66-60-54-48-42-34-28-22-16-10-4)89(91(108)95(109)116-82)97-83(102)71-77(100)65-59-53-47-41-33-27-21-15-9-3/h77-82,89-96,99-101,108-109H,7-76H2,1-6H3,(H,97,102)(H,98,103)(H2,110,111,112)/t77-,78-,79-,80-,81-,82-,89?,90-,91-,92+,93+,94-,95+,96-/m1/s1
InChIKey
CCJDISUFYJTPKV-WMLZGZLKSA-N
Compound name
[(2R,3R,5R,6S)-5,6-dihydroxy-2-[[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-4-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-3-yl] (3R)-3-hydroxytetradecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

664
References

0
Patents

1745.2843 Da
Monoisotopic Mass

28.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1746.2916 428.4
[M+Na]+ 1768.2735 424.0
[M-H]- 1744.2770 432.5
[M+NH4]+ 1763.3181 427.1
[M+K]+ 1784.2475 411.7
[M+H-H2O]+ 1728.2816 410.9
[M+HCOO]- 1790.2825 424.7
[M+CH3COO]- 1804.2982 421.4
[M+Na-2H]- 1766.2590 462.8
[M]+ 1745.2838 431.8
[M]- 1745.2848 431.8
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.