CID 163408739

Cholest-5,24-dien-3beta-ol 3-o-beta-d-glucopyranoside

Structural Information

Molecular Formula
C33H54O6
SMILES
C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C
InChI
InChI=1S/C33H54O6/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(13-15-32(21,4)26(23)14-16-33(24,25)5)38-31-30(37)29(36)28(35)27(18-34)39-31/h7,9,20,22-31,34-37H,6,8,10-18H2,1-5H3/t20-,22+,23+,24-,25+,26+,27-,28-,29+,30-,31-,32+,33-/m1/s1
InChIKey
QSPACSWMSZHXLY-UQBZCTSOSA-N
Compound name
(2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-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
1
Annotation Hits

0
References

0
Patents

546.392 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.39928 238.3
[M+Na]+ 569.38122 236.8
[M-H]- 545.38472 238.6
[M+NH4]+ 564.42582 247.6
[M+K]+ 585.35516 232.3
[M+H-H2O]+ 529.38926 232.3
[M+HCOO]- 591.39020 232.6
[M+CH3COO]- 605.40585 249.5
[M+Na-2H]- 567.36667 228.2
[M]+ 546.39145 230.6
[M]- 546.39255 230.6
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.