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]+ 655.441576 235.7
[M+Na]+ 677.423518 242.2
[M-H]- 653.427024 232.3
[M+NH4]+ 672.468123 237.0
[M+K]+ 693.397458 234.3
[M+H-H2O]+ 637.431560 223.3
[M+HCOO]- 699.432501 239.1
[M+CH3COO]- 713.448151 264.4
[M+Na-2H]- 675.408966 256.6
[M]+ 654.43375142 237.0
[M]- 654.43484858 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.