CID 53785275

21343-43-1

Structural Information

Molecular Formula
C26H32O8
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)OC5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
InChI
InChI=1S/C26H32O8/c1-3-26(32)11-9-18-17-6-4-13-12-14(5-7-15(13)16(17)8-10-25(18,26)2)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h1,5,7,12,16-22,24,27-29,32H,4,6,8-11H2,2H3,(H,30,31)/t16-,17-,18+,19+,20+,21-,22+,24?,25+,26+/m1/s1
InChIKey
DYBBEZHAELJFKW-RYOJVZDYSA-N
Compound name
(2S,3S,4S,5R)-6-[[(8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

472.20972 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.21700 214.0
[M+Na]+ 495.19894 222.5
[M-H]- 471.20244 214.4
[M+NH4]+ 490.24354 224.7
[M+K]+ 511.17288 212.1
[M+H-H2O]+ 455.20698 203.8
[M+HCOO]- 517.20792 210.9
[M+CH3COO]- 531.22357 217.9
[M+Na-2H]- 493.18439 210.2
[M]+ 472.20917 204.3
[M]- 472.21027 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.