CID 171118823

1-oleoyl-2-dihydrosterculoyl-3-o-beta-d-glucopyranosyl-(1->6)-alpha-d-galactopyranosyl-(1->2)-alpha-d-glucosyl-sn-glycerol

Structural Information

Molecular Formula
C58H104O20
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[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[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)OC(=O)CCCCCCCC4CC4CCCCCCCC
InChI
InChI=1S/C58H104O20/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-23-27-31-45(61)71-36-41(74-46(62)32-28-24-20-22-26-30-40-33-39(40)29-25-21-10-8-6-4-2)37-72-58-55(52(68)48(64)43(35-60)76-58)78-57-54(70)51(67)49(65)44(77-57)38-73-56-53(69)50(66)47(63)42(34-59)75-56/h14-15,39-44,47-60,63-70H,3-13,16-38H2,1-2H3/b15-14-/t39?,40?,41-,42-,43-,44-,47-,48-,49+,50+,51+,52+,53-,54-,55-,56-,57-,58+/m1/s1
InChIKey
GNMOEEWDWWMLIZ-XHTAHCMQSA-N
Compound name
[(2S)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-2-[8-(2-octylcyclopropyl)octanoyloxy]propyl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1120.712 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1121.7193 308.2
[M+Na]+ 1143.7012 309.3
[M-H]- 1119.7047 305.1
[M+NH4]+ 1138.7458 307.9
[M+K]+ 1159.6752 302.2
[M+H-H2O]+ 1103.7093 297.2
[M+HCOO]- 1165.7102 308.3
[M+CH3COO]- 1179.7259 310.6
[M+Na-2H]- 1141.6867 337.5
[M]+ 1120.7115 308.8
[M]- 1120.7125 308.8
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.