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
2
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]+ 475.232646 212.0
[M+Na]+ 497.214588 219.5
[M-H]- 473.218094 212.9
[M+NH4]+ 492.259193 223.0
[M+K]+ 513.188528 208.9
[M+H-H2O]+ 457.222630 202.0
[M+HCOO]- 519.223571 207.8
[M+CH3COO]- 533.239221 234.8
[M+Na-2H]- 495.200036 207.3
[M]+ 474.22482142 200.6
[M]- 474.22591858 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.