CID 24774162

8d3m27fu2u

Structural Information

Molecular Formula
C88H166N2O25P2
SMILES
CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)OC(=O)C[C@@H](CCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCC)O)OC(=O)CCCCCCCCCCC
InChI
InChI=1S/C88H166N2O25P2/c1-7-13-19-25-31-35-41-47-53-59-71(108-77(96)61-55-49-43-37-33-27-21-15-9-3)65-75(94)89-81-85(112-79(98)63-69(92)57-51-45-39-29-23-17-11-5)83(100)74(111-88(81)115-117(104,105)106)68-107-87-82(86(84(73(67-91)110-87)114-116(101,102)103)113-80(99)64-70(93)58-52-46-40-30-24-18-12-6)90-76(95)66-72(60-54-48-42-36-32-26-20-14-8-2)109-78(97)62-56-50-44-38-34-28-22-16-10-4/h69-74,81-88,91-93,100H,7-68H2,1-6H3,(H,89,94)(H,90,95)(H2,101,102,103)(H2,104,105,106)/t69-,70-,71-,72-,73-,74-,81-,82-,83-,84-,85-,86-,87-,88-/m1/s1
InChIKey
SWRJHGCTVNUMIJ-JBCGXEBKSA-N
Compound name
[(2R,3S,4R,5R,6R)-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-2-[[(2R,3R,4R,5S,6R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-4-[(3R)-3-hydroxydodecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxymethyl]-3-hydroxy-6-phosphonooxyoxan-4-yl] (3R)-3-hydroxydodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1713.1255 Da
Monoisotopic Mass

22.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1714.1328 418.8
[M+Na]+ 1736.1147 414.0
[M-H]- 1712.1182 425.0
[M+NH4]+ 1731.1593 417.6
[M+K]+ 1752.0887 402.5
[M+H-H2O]+ 1696.1228 401.9
[M+HCOO]- 1758.1237 415.5
[M+CH3COO]- 1772.1394 415.0
[M+Na-2H]- 1734.1002 452.3
[M]+ 1713.1250 415.5
[M]- 1713.1260 415.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.