CID 16078244

Glycine-n-{17-l-[(2'-o-.beta.-d-glucopyranosyl-.beta.-d-glucopyranosyl)oxy]-cis-9-octadecenamide} methyl ester

Structural Information

Molecular Formula
C33H59NO14
SMILES
CC(CCCCCC/C=C\CCCCCCCC(=O)NCC(=O)OC)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/C33H59NO14/c1-21(16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-24(37)34-18-25(38)44-2)45-33-31(29(42)27(40)23(20-36)47-33)48-32-30(43)28(41)26(39)22(19-35)46-32/h3-4,21-23,26-33,35-36,39-43H,5-20H2,1-2H3,(H,34,37)/b4-3-/t21?,22-,23-,26-,27-,28+,29+,30-,31-,32+,33-/m1/s1
InChIKey
LLWPPSFFAIEVLP-YFPBZYHOSA-N
Compound name
methyl 2-[[(Z)-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]oxyoctadec-9-enoyl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

693.39355 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 694.40083 254.2
[M+Na]+ 716.38277 253.3
[M-H]- 692.38627 248.8
[M+NH4]+ 711.42737 253.3
[M+K]+ 732.35671 249.3
[M+H-H2O]+ 676.39081 242.4
[M+HCOO]- 738.39175 254.8
[M+CH3COO]- 752.40740 273.5
[M+Na-2H]- 714.36822 279.7
[M]+ 693.39300 257.2
[M]- 693.39410 257.2
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.