CID 44176384

Alpha,alpha'-trehalose 6,6'-bismycolate

Structural Information

Molecular Formula
C76H142O15
SMILES
CCCCCCCCCCCCCCC(C(=O)OC[C@H]1O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O[C@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)COC(=O)C(C(O)CCCCCCC/C=C/CCCCCC)CCCCCCCCCCCCCC)C(O)CCCCCCC/C=C/CCCCCC
InChI
InChI=1S/C76H142O15/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-63(77)61(55-51-47-43-39-35-31-27-23-19-15-11-7-3)73(85)87-59-65-67(79)69(81)71(83)75(89-65)91-76-72(84)70(82)68(80)66(90-76)60-88-74(86)62(56-52-48-44-40-36-32-28-24-20-16-12-8-4)64(78)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h25-26,29-30,61-72,75-84H,5-24,27-28,31-60H2,1-4H3/b29-25+,30-26+/t61?,62?,63?,64?,65-,66-,67-,68-,69+,70+,71-,72-,75-,76-/m1/s1
InChIKey
VTTNQXWXPJHFRB-DJPNOUAQSA-N
Compound name
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-hydroxy-2-tetradecyloctadec-11-enoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-hydroxy-2-tetradecyloctadec-11-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1295.0349 Da
Monoisotopic Mass

23.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1296.0422 377.1
[M+Na]+ 1318.0241 371.5
[M-H]- 1294.0276 366.5
[M+NH4]+ 1313.0687 379.7
[M+K]+ 1333.9981 386.8
[M+H-H2O]+ 1278.0322 375.0
[M+HCOO]- 1340.0331 366.3
[M+CH3COO]- 1354.0488 369.8
[M+Na-2H]- 1316.0096 391.1
[M]+ 1295.0344 382.9
[M]- 1295.0354 382.9
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.