CID 171121057

Rhapocasterone a

Structural Information

Molecular Formula
C29H44O9
SMILES
CC(=C1C[C@@H](O[C@@H]([C@@H]1O)O)[C@@](C)([C@H]2CC[C@@]3([C@@]2(C[C@H]([C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)O)C)O)O)C
InChI
InChI=1S/C29H44O9/c1-13(2)14-8-22(38-25(35)24(14)34)28(5,36)21-6-7-29(37)16-10-17(30)15-9-18(31)19(32)11-26(15,3)23(16)20(33)12-27(21,29)4/h10,15,18-25,31-37H,6-9,11-12H2,1-5H3/t15-,18+,19-,20+,21-,22+,23+,24+,25-,26-,27+,28+,29+/m0/s1
InChIKey
OCWFUZDLPYVGLK-XINHGEHYSA-N
Compound name
(2S,3R,5R,9R,10R,11R,13R,14S,17S)-17-[(1R)-1-[(2R,5R,6S)-5,6-dihydroxy-4-propan-2-ylideneoxan-2-yl]-1-hydroxyethyl]-2,3,11,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

536.2985 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.30578 227.3
[M+Na]+ 559.28772 229.4
[M-H]- 535.29122 225.5
[M+NH4]+ 554.33232 237.5
[M+K]+ 575.26166 227.1
[M+H-H2O]+ 519.29576 225.2
[M+HCOO]- 581.29670 218.5
[M+CH3COO]- 595.31235 242.7
[M+Na-2H]- 557.27317 224.0
[M]+ 536.29795 220.0
[M]- 536.29905 220.0
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.