CID 24835839

Bovoruboside

Structural Information

Molecular Formula
C31H42O11
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](C(=O)C[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=COC(=O)C=C6)C)C=O)O)OC)O
InChI
InChI=1S/C31H42O11/c1-16-24(35)26(39-3)25(36)27(41-16)42-18-6-10-29(15-32)19-7-9-28(2)23(17-4-5-22(34)40-14-17)21(33)13-31(28,38)20(19)8-11-30(29,37)12-18/h4-5,14-16,18-20,23-27,35-38H,6-13H2,1-3H3/t16-,18+,19+,20-,23+,24-,25-,26+,27+,28-,29+,30+,31+/m1/s1
InChIKey
VEXQUXZSPLIZEG-SXVLGZCUSA-N
Compound name
(3S,5S,8R,9S,10S,13R,14S,17R)-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-13-methyl-16-oxo-17-(6-oxopyran-3-yl)-1,2,3,4,6,7,8,9,11,12,15,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

590.2727 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.27998 229.3
[M+Na]+ 613.26192 234.6
[M+NH4]+ 608.30652 237.5
[M+K]+ 629.23586 227.2
[M-H]- 589.26542 232.6
[M+Na-2H]- 611.24737 229.7
[M]+ 590.27215 231.1
[M]- 590.27325 231.1
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