CID 118753435

M4j3mw9at6

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)(CC[C@H]5[C@](O5)(C)CO)O)C)O)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
InChI
InChI=1S/C36H62O10/c1-31(2)22-9-14-33(4)23(32(22,3)12-10-24(31)45-30-29(42)28(41)27(40)21(17-37)44-30)16-20(39)26-19(8-13-34(26,33)5)35(6,43)15-11-25-36(7,18-38)46-25/h19-30,37-43H,8-18H2,1-7H3/t19-,20+,21+,22-,23+,24-,25-,26-,27+,28-,29+,30-,32-,33+,34+,35-,36-/m0/s1
InChIKey
FKYJBZVFCMEMMW-GWORXFGNSA-N
Compound name
(2R,3R,4S,5S,6R)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2S)-2-hydroxy-4-[(2S,3S)-3-(hydroxymethyl)-3-methyloxiran-2-yl]butan-2-yl]-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

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.44158 235.7
[M+Na]+ 677.42352 242.2
[M-H]- 653.42702 232.3
[M+NH4]+ 672.46812 237.0
[M+K]+ 693.39746 234.3
[M+H-H2O]+ 637.43156 223.3
[M+HCOO]- 699.43250 239.1
[M+CH3COO]- 713.44815 264.4
[M+Na-2H]- 675.40897 256.6
[M]+ 654.43375 237.0
[M]- 654.43485 237.0
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.