CID 15108421

Chembl3331544

Structural Information

Molecular Formula
C33H54O9
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]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)OC1
InChI
InChI=1S/C33H54O9/c1-16-5-10-33(39-15-16)17(2)26-24(42-33)13-21-19-12-23(40-30-29(38)28(37)27(36)25(14-34)41-30)22-11-18(35)6-8-31(22,3)20(19)7-9-32(21,26)4/h16-30,34-38H,5-15H2,1-4H3/t16-,17+,18+,19-,20+,21+,22-,23+,24+,25-,26+,27-,28+,29-,30-,31-,32+,33-/m1/s1
InChIKey
DQGDIBFTBNPWKO-YPOSEEEYSA-N
Compound name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S,19S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl]oxyoxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

594.3768 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.38408 240.8
[M+Na]+ 617.36602 240.9
[M-H]- 593.36952 244.1
[M+NH4]+ 612.41062 249.7
[M+K]+ 633.33996 239.1
[M+H-H2O]+ 577.37406 236.2
[M+HCOO]- 639.37500 228.2
[M+CH3COO]- 653.39065 241.8
[M+Na-2H]- 615.35147 232.3
[M]+ 594.37625 232.6
[M]- 594.37735 232.6
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.