CID 56840851

Degluco-hellebrin

Structural Information

Molecular Formula
C30H42O10
SMILES
CC1[C@H](C(C([C@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=COC(=O)C=C6)C)C=O)O)O)O
InChI
InChI=1S/C30H42O10/c1-16-23(33)24(34)25(35)26(39-16)40-18-5-10-28(15-31)20-6-9-27(2)19(17-3-4-22(32)38-14-17)8-12-30(27,37)21(20)7-11-29(28,36)13-18/h3-4,14-16,18-21,23-26,33-37H,5-13H2,1-2H3/t16?,18-,19+,20-,21+,23+,24?,25?,26+,27+,28-,29-,30-/m0/s1
InChIKey
HNNFRQFXBWSJBX-MLQJDTNZSA-N
Compound name
(3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-3-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.2778 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.28508 225.1
[M+Na]+ 585.26702 230.3
[M+NH4]+ 580.31162 234.0
[M+K]+ 601.24096 222.6
[M-H]- 561.27052 228.6
[M+Na-2H]- 583.25247 225.6
[M]+ 562.27725 226.9
[M]- 562.27835 226.9
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

No patent data available for this compound.