CID 122196590

Chembl3638296

Structural Information

Molecular Formula
C26H38O8
SMILES
C[C@]12CC[C@@H]3[C@H]4CC[C@H](C[C@H]4CC[C@H]3[C@@H]1CC[C@]2(C#C)O)OC5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
InChI
InChI=1S/C26H38O8/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/h1,13-22,24,27-29,32H,4-12H2,2H3,(H,30,31)/t13-,14-,15+,16-,17-,18+,19+,20+,21-,22+,24?,25+,26+/m1/s1
InChIKey
PBDWQQNKJZGOEK-QYCSEOFDSA-N
Compound name
(2S,3S,4S,5R)-6-[[(3R,5R,8R,9R,10S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.25668 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.263956 213.2
[M+Na]+ 501.245898 219.4
[M-H]- 477.249404 212.6
[M+NH4]+ 496.290503 223.6
[M+K]+ 517.219838 208.9
[M+H-H2O]+ 461.253940 203.9
[M+HCOO]- 523.254881 206.3
[M+CH3COO]- 537.270531 234.1
[M+Na-2H]- 499.231346 207.6
[M]+ 478.25613142 200.0
[M]- 478.25722858 200.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.