CID 10091

Bovosidol a

Structural Information

Molecular Formula
C31H46O9
SMILES
CC1[C@H](C(C([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3CC[C@]5([C@@]4(CC[C@@H]5C6=COC(=O)C=C6)O)C)CO)O)OC)O
InChI
InChI=1S/C31H46O9/c1-17-25(34)27(37-3)26(35)28(39-17)40-20-8-12-30(16-32)19(14-20)5-6-23-22(30)9-11-29(2)21(10-13-31(23,29)36)18-4-7-24(33)38-15-18/h4,7,15,17,19-23,25-28,32,34-36H,5-6,8-14,16H2,1-3H3/t17?,19-,20+,21-,22?,23?,25-,26?,27?,28+,29-,30-,31+/m1/s1
InChIKey
OXBRMYXRHPWEIC-MXGRDHLTSA-N
Compound name
5-[(3S,5R,10R,13R,14S,17R)-3-[(2R,5R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.3142 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.32148 231.3
[M+Na]+ 585.30342 237.4
[M+NH4]+ 580.34802 240.0
[M+K]+ 601.27736 230.1
[M-H]- 561.30692 236.1
[M+Na-2H]- 583.28887 230.7
[M]+ 562.31365 233.6
[M]- 562.31475 233.6
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