CID 165368652

Sterol 27-beta-d-glucosides

Structural Information

Molecular Formula
C32H50O8
SMILES
CC1=C(C(=O)OC(C1)C(C)C2CCC3C2CCC4C3CCC5C4CCCC5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
InChI
InChI=1S/C32H50O8/c1-16-13-26(39-31(37)25(16)15-38-32-30(36)29(35)28(34)27(14-33)40-32)17(2)19-9-10-24-21(19)11-12-22-20-6-4-3-5-18(20)7-8-23(22)24/h17-24,26-30,32-36H,3-15H2,1-2H3/t17?,18?,19?,20?,21?,22?,23?,24?,26?,27-,28-,29+,30-,32-/m1/s1
InChIKey
NOAUMPXPHDYVDR-CUOCVKFKSA-N
Compound name
2-[1-(2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]-4-methyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.3506 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.35788 235.5
[M+Na]+ 585.33982 231.7
[M-H]- 561.34332 239.3
[M+NH4]+ 580.38442 238.1
[M+K]+ 601.31376 229.7
[M+H-H2O]+ 545.34786 228.1
[M+HCOO]- 607.34880 227.6
[M+CH3COO]- 621.36445 253.7
[M+Na-2H]- 583.32527 223.6
[M]+ 562.35005 225.2
[M]- 562.35115 225.2
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.