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 232.2
[M+Na]+ 585.30342 234.0
[M-H]- 561.30692 237.5
[M+NH4]+ 580.34802 241.0
[M+K]+ 601.27736 232.9
[M+H-H2O]+ 545.31146 224.0
[M+HCOO]- 607.31240 228.5
[M+CH3COO]- 621.32805 235.3
[M+Na-2H]- 583.28887 228.7
[M]+ 562.31365 227.8
[M]- 562.31475 227.8
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