CID 44176383

Alpha,alpha'-trehalose 6-mycolate

Structural Information

Molecular Formula
C44H82O13
SMILES
CCCCCCCCCCCCCCC(C(CCCCCCC/C=C/CCCCCC)O)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O
InChI
InChI=1S/C44H82O13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(46)32(28-26-24-22-20-18-16-14-12-10-8-6-4-2)42(53)54-31-35-37(48)39(50)41(52)44(56-35)57-43-40(51)38(49)36(47)34(30-45)55-43/h13,15,32-41,43-52H,3-12,14,16-31H2,1-2H3/b15-13+/t32?,33?,34-,35-,36-,37-,38+,39+,40-,41-,43-,44-/m1/s1
InChIKey
DIYJLQPZULMTGY-HNBCZZSGSA-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 (E)-3-hydroxy-2-tetradecyloctadec-11-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

818.57556 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 819.582836 288.8
[M+Na]+ 841.564778 286.1
[M-H]- 817.568284 282.3
[M+NH4]+ 836.609383 284.2
[M+K]+ 857.538718 288.5
[M+H-H2O]+ 801.572820 286.8
[M+HCOO]- 863.573761 295.6
[M+CH3COO]- 877.589411 293.4
[M+Na-2H]- 839.550226 304.4
[M]+ 818.57501142 283.7
[M]- 818.57610858 283.7
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.