CID 90658750

Trehalose-mono-alpha-mycolate

Structural Information

Molecular Formula
C90H172O13
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCC([C@@H](CCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCC)O)C(=O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
InChI
InChI=1S/C90H172O13/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-34-38-42-50-56-62-68-78(88(99)100-73-81-83(94)85(96)87(98)90(102-81)103-89-86(97)84(95)82(93)80(72-91)101-89)79(92)69-63-57-51-43-39-35-31-33-37-41-47-53-59-65-75-71-77(75)67-61-55-49-45-44-48-54-60-66-76-70-74(76)64-58-52-46-40-36-32-29-20-18-16-14-12-10-8-6-4-2/h74-87,89-98H,3-73H2,1-2H3/t74?,75?,76?,77?,78?,79-,80-,81-,82-,83-,84+,85+,86-,87-,89-,90-/m1/s1
InChIKey
HASPJLRXBAGTID-BGZCIIMLSA-N
Compound name
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-[(1R)-1-hydroxy-16-[2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl]hexadecyl]octacosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1461.2798 Da
Monoisotopic Mass

33.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1462.2871 402.5
[M+Na]+ 1484.2690 395.9
[M-H]- 1460.2725 382.7
[M+NH4]+ 1479.3136 400.0
[M+K]+ 1500.2430 411.5
[M+H-H2O]+ 1444.2771 399.5
[M+HCOO]- 1506.2780 398.5
[M+CH3COO]- 1520.2937 369.1
[M+Na-2H]- 1482.2545 371.8
[M]+ 1461.2793 417.6
[M]- 1461.2803 417.6
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

patents stripe