CID 75967394

3-o-beta-d-glucosyl-brassicasterol

Structural Information

Molecular Formula
C34H56O6
SMILES
CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C
InChI
InChI=1S/C34H56O6/c1-19(2)20(3)7-8-21(4)25-11-12-26-24-10-9-22-17-23(13-15-33(22,5)27(24)14-16-34(25,26)6)39-32-31(38)30(37)29(36)28(18-35)40-32/h7-9,19-21,23-32,35-38H,10-18H2,1-6H3
InChIKey
ILUZPRRJJSFYEH-UHFFFAOYSA-N
Compound name
2-[[17-(5,6-dimethylhept-3-en-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]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

560.4077 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.41498 241.7
[M+Na]+ 583.39692 239.4
[M-H]- 559.40042 241.7
[M+NH4]+ 578.44152 250.3
[M+K]+ 599.37086 235.5
[M+H-H2O]+ 543.40496 236.1
[M+HCOO]- 605.40590 234.6
[M+CH3COO]- 619.42155 253.3
[M+Na-2H]- 581.38237 230.2
[M]+ 560.40715 233.7
[M]- 560.40825 233.7
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.