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
2
Annotation Hits

1
References

1
Patents

562.2778 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.285076 229.3
[M+Na]+ 585.267018 232.5
[M-H]- 561.270524 233.7
[M+NH4]+ 580.311623 239.3
[M+K]+ 601.240958 231.6
[M+H-H2O]+ 545.275060 221.9
[M+HCOO]- 607.276001 224.8
[M+CH3COO]- 621.291651 232.6
[M+Na-2H]- 583.252466 228.2
[M]+ 562.27725142 225.0
[M]- 562.27834858 225.0
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.