CID 11827970

Diosgenin glucoside

Structural Information

Molecular Formula
C33H52O8
SMILES
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C)OC1
InChI
InChI=1S/C33H52O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h5,17-18,20-30,34-37H,6-16H2,1-4H3/t17-,18+,20+,21-,22+,23+,24+,25-,26+,27-,28+,29-,30-,31+,32+,33-/m1/s1
InChIKey
WXMARHKAXWRNDM-GAMIEDRGSA-N
Compound name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

9
References

286
Patents

576.3662 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.37348 237.2
[M+Na]+ 599.35542 238.2
[M-H]- 575.35892 242.1
[M+NH4]+ 594.40002 247.4
[M+K]+ 615.32936 235.8
[M+H-H2O]+ 559.36346 231.4
[M+HCOO]- 621.36440 227.6
[M+CH3COO]- 635.38005 239.2
[M+Na-2H]- 597.34087 229.2
[M]+ 576.36565 229.7
[M]- 576.36675 229.7
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

patents stripe