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]+ 655.441576 245.7
[M+Na]+ 677.423518 249.7
[M-H]- 653.427024 241.6
[M+NH4]+ 672.468123 246.3
[M+K]+ 693.397458 243.8
[M+H-H2O]+ 637.431560 233.1
[M+HCOO]- 699.432501 248.1
[M+CH3COO]- 713.448151 263.1
[M+Na-2H]- 675.408966 265.0
[M]+ 654.43375142 247.7
[M]- 654.43484858 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.