CID 97041708

Chebi:133519

Structural Information

Molecular Formula
C25H40O8
SMILES
C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)O
InChI
InChI=1S/C25H40O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h12-21,23,26-29H,3-11H2,1-2H3,(H,30,31)/t12-,13+,14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1
InChIKey
ZJYZOWMDMWQJIV-WWLGJQRMSA-N
Compound name
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.2723 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.27958 210.9
[M+Na]+ 491.26152 211.5
[M-H]- 467.26502 211.0
[M+NH4]+ 486.30612 222.6
[M+K]+ 507.23546 208.7
[M+H-H2O]+ 451.26956 206.1
[M+HCOO]- 513.27050 206.4
[M+CH3COO]- 527.28615 230.1
[M+Na-2H]- 489.24697 205.7
[M]+ 468.27175 201.8
[M]- 468.27285 201.8
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.