CID 172429303

Isomotiol-3-o-beta-d-glucoside

Structural Information

Molecular Formula
C36H60O6
SMILES
CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CCC4=C3CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)C)C
InChI
InChI=1S/C36H60O6/c1-20(2)21-9-12-26-34(21,6)17-18-35(7)23-10-11-25-32(3,4)27(14-15-33(25,5)22(23)13-16-36(26,35)8)42-31-30(40)29(39)28(38)24(19-37)41-31/h20-21,24-31,37-40H,9-19H2,1-8H3/t21-,24-,25+,26-,27+,28-,29+,30-,31+,33-,34-,35-,36+/m1/s1
InChIKey
LVHPZNOIRZPLHW-SKFYXBMVSA-N
Compound name
(2R,3R,4S,5S,6R)-2-[[(3R,3aR,5aS,7aR,9S,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

588.43896 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.44624 243.6
[M+Na]+ 611.42818 245.9
[M-H]- 587.43168 244.7
[M+NH4]+ 606.47278 258.2
[M+K]+ 627.40212 241.5
[M+H-H2O]+ 571.43622 236.3
[M+HCOO]- 633.43716 234.1
[M+CH3COO]- 647.45281 245.1
[M+Na-2H]- 609.41363 236.9
[M]+ 588.43841 237.0
[M]- 588.43951 237.0
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.