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]+ 1296.042176 377.1
[M+Na]+ 1318.024118 371.5
[M-H]- 1294.027624 366.5
[M+NH4]+ 1313.068723 379.7
[M+K]+ 1333.998058 386.8
[M+H-H2O]+ 1278.032160 375.0
[M+HCOO]- 1340.033101 366.3
[M+CH3COO]- 1354.048751 369.8
[M+Na-2H]- 1316.009566 391.1
[M]+ 1295.03435142 382.9
[M]- 1295.03544858 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.