CID 57400295

Chembl1922060

Structural Information

Molecular Formula
C33H58O6
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C
InChI
InChI=1S/C33H58O6/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(13-15-32(21,4)26(23)14-16-33(24,25)5)38-31-30(37)29(36)28(35)27(18-34)39-31/h19-31,34-37H,6-18H2,1-5H3/t20-,21+,22+,23+,24-,25+,26+,27-,28-,29+,30-,31-,32+,33-/m1/s1
InChIKey
WCKMVARSQFCTKY-DQWBMVLWSA-N
Compound name
(2R,3R,4S,5S,6R)-2-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

550.42334 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.43062 240.1
[M+Na]+ 573.41256 237.2
[M-H]- 549.41606 239.7
[M+NH4]+ 568.45716 249.1
[M+K]+ 589.38650 233.4
[M+H-H2O]+ 533.42060 234.2
[M+HCOO]- 595.42154 232.7
[M+CH3COO]- 609.43719 251.0
[M+Na-2H]- 571.39801 229.1
[M]+ 550.42279 231.6
[M]- 550.42389 231.6
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.