CID 71751192

Chembl3638295

Structural Information

Molecular Formula
C26H34O8
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)C(=O)O)O)O)O)CCC5=CC(=O)CC[C@H]35
InChI
InChI=1S/C26H34O8/c1-3-26(34-24-21(30)19(28)20(29)22(33-24)23(31)32)11-9-18-17-6-4-13-12-14(27)5-7-15(13)16(17)8-10-25(18,26)2/h1,12,15-22,24,28-30H,4-11H2,2H3,(H,31,32)/t15-,16+,17+,18-,19+,20+,21-,22+,24+,25-,26-/m0/s1
InChIKey
CQOHDQNOAACQBL-LEUUCSQGSA-N
Compound name
(2R,3R,4R,5S,6R)-6-[[(8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.22537 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.23265 212.0
[M+Na]+ 497.21459 219.5
[M-H]- 473.21809 212.9
[M+NH4]+ 492.25919 223.0
[M+K]+ 513.18853 208.9
[M+H-H2O]+ 457.22263 202.0
[M+HCOO]- 519.22357 207.8
[M+CH3COO]- 533.23922 234.8
[M+Na-2H]- 495.20004 207.3
[M]+ 474.22482 200.6
[M]- 474.22592 200.6
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

No patent data available for this compound.