CID 118753434

26,27-dihydroxy rh2

Structural Information

Molecular Formula
C36H62O10
SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C[C@H]([C@H]4[C@]3(CC[C@@H]4[C@](C)(CCC=C(CO)CO)O)C)O)C)(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
InChI
InChI=1S/C36H62O10/c1-32(2)24-10-15-34(4)25(33(24,3)13-11-26(32)46-31-30(43)29(42)28(41)23(19-39)45-31)16-22(40)27-21(9-14-35(27,34)5)36(6,44)12-7-8-20(17-37)18-38/h8,21-31,37-44H,7,9-19H2,1-6H3/t21-,22+,23+,24-,25+,26-,27-,28+,29-,30+,31-,33-,34+,35+,36-/m0/s1
InChIKey
HOAFPPYAYXARJZ-IRFFNABBSA-N
Compound name
(2R,3R,4S,5S,6R)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2,7-dihydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

654.4343 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.44158 245.7
[M+Na]+ 677.42352 249.7
[M-H]- 653.42702 241.6
[M+NH4]+ 672.46812 246.3
[M+K]+ 693.39746 243.8
[M+H-H2O]+ 637.43156 233.1
[M+HCOO]- 699.43250 248.1
[M+CH3COO]- 713.44815 263.1
[M+Na-2H]- 675.40897 265.0
[M]+ 654.43375 247.7
[M]- 654.43485 247.7
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.