CID 118753625

Chembl3544892

Structural Information

Molecular Formula
C26H32O8
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O
InChI
InChI=1S/C26H32O8/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/h1,5,7,12,16-22,24,27-30H,4,6,8-11H2,2H3,(H,31,32)/t16-,17-,18+,19+,20+,21-,22+,24?,25+,26+/m1/s1
InChIKey
SQQXJBRONRGLRT-RYOJVZDYSA-N
Compound name
(2S,3S,4S,5R)-6-[[(8R,9S,13S,14S,17R)-17-ethynyl-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[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

472.20972 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.216996 214.0
[M+Na]+ 495.198938 222.5
[M-H]- 471.202444 214.4
[M+NH4]+ 490.243543 224.7
[M+K]+ 511.172878 212.1
[M+H-H2O]+ 455.206980 203.8
[M+HCOO]- 517.207921 210.9
[M+CH3COO]- 531.223571 217.9
[M+Na-2H]- 493.184386 210.2
[M]+ 472.20917142 204.3
[M]- 472.21026858 204.3
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.