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

literature stripe

Patent stripe

patents stripe