CID 16078239

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

Structural Information

Molecular Formula
C33H61NO15
SMILES
CC(CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)O)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/C33H61NO15/c1-20(15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-24(38)34-21(17-35)31(44)45)46-33-30(28(42)26(40)23(19-37)48-33)49-32-29(43)27(41)25(39)22(18-36)47-32/h20-23,25-30,32-33,35-37,39-43H,2-19H2,1H3,(H,34,38)(H,44,45)/t20?,21-,22+,23+,25+,26+,27-,28-,29+,30+,32-,33+/m0/s1
InChIKey
GFKQKSHDYQQHFP-GFMGFIACSA-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]-3-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

711.4041 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 712.41138 255.5
[M+Na]+ 734.39332 254.0
[M-H]- 710.39682 250.6
[M+NH4]+ 729.43792 254.6
[M+K]+ 750.36726 251.2
[M+H-H2O]+ 694.40136 243.7
[M+HCOO]- 756.40230 256.1
[M+CH3COO]- 770.41795 275.7
[M+Na-2H]- 732.37877 282.0
[M]+ 711.40355 259.4
[M]- 711.40465 259.4
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.