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 232.2
[M+Na]+ 613.26192 235.8
[M-H]- 589.26542 237.9
[M+NH4]+ 608.30652 241.6
[M+K]+ 629.23586 236.1
[M+H-H2O]+ 573.26996 224.8
[M+HCOO]- 635.27090 228.9
[M+CH3COO]- 649.28655 253.9
[M+Na-2H]- 611.24737 231.3
[M]+ 590.27215 230.9
[M]- 590.27325 230.9
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