CID 171119114

6-o-(13-methyl-myristoyl)-6'-o-16-methyl-palmitoyltrehalose

Structural Information

Molecular Formula
C44H82O13
SMILES
CC(C)CCCCCCCCCCCCCC(=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)COC(=O)CCCCCCCCCCCC(C)C)O)O)O)O)O)O
InChI
InChI=1S/C44H82O13/c1-31(2)25-21-17-13-9-6-5-7-11-15-19-23-27-35(45)53-29-33-37(47)39(49)41(51)43(55-33)57-44-42(52)40(50)38(48)34(56-44)30-54-36(46)28-24-20-16-12-8-10-14-18-22-26-32(3)4/h31-34,37-44,47-52H,5-30H2,1-4H3/t33-,34-,37-,38-,39+,40+,41-,42-,43-,44-/m1/s1
InChIKey
FLMZYRIQUSBEKV-MWHATQTKSA-N
Compound name
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(13-methyltetradecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 15-methylhexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

818.57556 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 819.58284 291.4
[M+Na]+ 841.56478 291.2
[M-H]- 817.56828 287.3
[M+NH4]+ 836.60938 292.9
[M+K]+ 857.53872 293.9
[M+H-H2O]+ 801.57282 292.3
[M+HCOO]- 863.57376 299.3
[M+CH3COO]- 877.58941 297.2
[M+Na-2H]- 839.55023 268.9
[M]+ 818.57501 289.1
[M]- 818.57611 289.1
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

No patent data available for this compound.