CID 164615654

Chembl4852084

Structural Information

Molecular Formula
C30H42O10
SMILES
C[C@]12CC[C@@H](C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
InChI
InChI=1S/C30H42O10/c1-28-9-7-17(39-27-26(36)25(35)24(34)21(13-31)40-27)11-16(28)4-5-19-23(28)20(32)12-29(2)18(8-10-30(19,29)37)15-3-6-22(33)38-14-15/h3,6,11,14,17-21,23-27,31-32,34-37H,4-5,7-10,12-13H2,1-2H3/t17-,18+,19+,20-,21+,23+,24+,25-,26+,27+,28-,29+,30-/m0/s1
InChIKey
VHSLHQZGJUWMQQ-PSLIIANDSA-N
Compound name
5-[(3S,8R,9S,10R,11S,13R,14S,17R)-11,14-dihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

562.2778 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.285076 231.0
[M+Na]+ 585.267018 233.8
[M-H]- 561.270524 234.8
[M+NH4]+ 580.311623 238.7
[M+K]+ 601.240958 232.8
[M+H-H2O]+ 545.275060 223.9
[M+HCOO]- 607.276001 226.2
[M+CH3COO]- 621.291651 233.9
[M+Na-2H]- 583.252466 228.4
[M]+ 562.27725142 226.8
[M]- 562.27834858 226.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.