CID 114585

Glucoscillaren a

Structural Information

Molecular Formula
C42H62O18
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O
InChI
InChI=1S/C42H62O18/c1-18-35(59-39-34(52)31(49)36(26(16-44)58-39)60-38-32(50)29(47)28(46)25(15-43)57-38)30(48)33(51)37(55-18)56-21-8-11-40(2)20(14-21)5-6-24-23(40)9-12-41(3)22(10-13-42(24,41)53)19-4-7-27(45)54-17-19/h4,7,14,17-18,21-26,28-39,43-44,46-53H,5-6,8-13,15-16H2,1-3H3/t18-,21-,22+,23-,24+,25+,26+,28+,29-,30-,31+,32+,33+,34+,35-,36+,37-,38-,39-,40-,41+,42-/m0/s1
InChIKey
UHVXHHKIFHGLAJ-HFOYKOELSA-N
Compound name
5-[(3S,8R,9S,10R,13R,14S,17R)-3-[(2R,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

854.3936 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 855.40088 280.6
[M+Na]+ 877.38282 278.6
[M+NH4]+ 872.42742 279.5
[M+K]+ 893.35676 286.8
[M-H]- 853.38632 273.6
[M+Na-2H]- 875.36827 296.7
[M]+ 854.39305 278.1
[M]- 854.39415 278.1
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

patents stripe