CID 157009924

Sitosterol 3-o-(6'-o-linoleyl-beta-d-glucoside)

Structural Information

Molecular Formula
C53H90O7
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3(C4CC[C@@]5([C@H](CCC5[C@@H]4CC=C3C2)[C@H](C)CC[C@@H](CC)C(C)C)C)C)O)O)O
InChI
InChI=1S/C53H90O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-47(54)58-36-46-48(55)49(56)50(57)51(60-46)59-41-31-33-52(6)40(35-41)27-28-42-44-30-29-43(53(44,7)34-32-45(42)52)38(5)25-26-39(9-2)37(3)4/h13-14,16-17,27,37-39,41-46,48-51,55-57H,8-12,15,18-26,28-36H2,1-7H3/b14-13-,17-16-/t38-,39-,41+,42+,43-,44?,45?,46-,48-,49+,50-,51-,52+,53-/m1/s1
InChIKey
LGOFPEZSCRRDEE-FQHKQNPBSA-N
Compound name
[(2R,3S,4S,5R,6R)-6-[[(3S,8S,10R,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

838.66864 Da
Monoisotopic Mass

14.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 839.67592 312.8
[M+Na]+ 861.65786 311.4
[M+NH4]+ 856.70246 315.5
[M+K]+ 877.63180 302.7
[M-H]- 837.66136 312.4
[M+Na-2H]- 859.64331 303.5
[M]+ 838.66809 311.9
[M]- 838.66919 311.9
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.