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
3
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]+ 819.58284 288.8
[M+Na]+ 841.56478 286.1
[M-H]- 817.56828 282.3
[M+NH4]+ 836.60938 284.2
[M+K]+ 857.53872 288.5
[M+H-H2O]+ 801.57282 286.8
[M+HCOO]- 863.57376 295.6
[M+CH3COO]- 877.58941 293.4
[M+Na-2H]- 839.55023 304.4
[M]+ 818.57501 283.7
[M]- 818.57611 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.