CID 16655785

Basilimoside

Structural Information

Molecular Formula
C36H60O6
SMILES
CCC(/C=C/[C@@H](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)C(C)(C)C
InChI
InChI=1S/C36H60O6/c1-8-22(34(3,4)5)10-9-21(2)26-13-14-27-25-12-11-23-19-24(15-17-35(23,6)28(25)16-18-36(26,27)7)41-33-32(40)31(39)30(38)29(20-37)42-33/h9-11,21-22,24-33,37-40H,8,12-20H2,1-7H3/b10-9+/t21-,22?,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,35+,36-/m1/s1
InChIKey
FNGFDRHLEQKDDQ-CMFUQAQTSA-N
Compound name
(2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-5-ethyl-6,6-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
1
Annotation Hits

0
References

0
Patents

588.43896 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.44624 249.2
[M+Na]+ 611.42818 246.6
[M-H]- 587.43168 248.9
[M+NH4]+ 606.47278 256.8
[M+K]+ 627.40212 242.7
[M+H-H2O]+ 571.43622 244.0
[M+HCOO]- 633.43716 240.8
[M+CH3COO]- 647.45281 257.9
[M+Na-2H]- 609.41363 239.7
[M]+ 588.43841 242.0
[M]- 588.43951 242.0
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.