CID 16078240

Leucine-n-{17-l-[(2'-o-.beta.-d-glucopyranosyl-.beta.-d-glucopyranosyl)oxy]octadecenamide}

Structural Information

Molecular Formula
C36H67NO14
SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)CCCCCCCCCCCCCCCC(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C36H67NO14/c1-22(2)19-24(34(46)47)37-27(40)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-23(3)48-36-33(31(44)29(42)26(21-39)50-36)51-35-32(45)30(43)28(41)25(20-38)49-35/h22-26,28-33,35-36,38-39,41-45H,4-21H2,1-3H3,(H,37,40)(H,46,47)/t23?,24-,25+,26+,28+,29+,30-,31-,32+,33+,35-,36+/m0/s1
InChIKey
ISEHOVWJVFEOLY-QRBWABERSA-N
Compound name
(2S)-2-[17-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadecanoylamino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

737.4562 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 738.46348 263.7
[M+Na]+ 760.44542 262.6
[M-H]- 736.44892 259.9
[M+NH4]+ 755.49002 263.3
[M+K]+ 776.41936 258.4
[M+H-H2O]+ 720.45346 251.3
[M+HCOO]- 782.45440 264.6
[M+CH3COO]- 796.47005 283.5
[M+Na-2H]- 758.43087 291.4
[M]+ 737.45565 271.1
[M]- 737.45675 271.1
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.