CID 20598907

131749-24-1

Structural Information

Molecular Formula
C24H34O8
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O[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/C24H34O8/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h10,13-21,23,26-28H,2-9H2,1H3,(H,29,30)/t13-,14+,15+,16-,17-,18-,19-,20+,21-,23+,24-/m0/s1
InChIKey
ISBYSZZUCBXGIH-BWMLPLRISA-N
Compound name
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

450.22537 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.23265 203.4
[M+Na]+ 473.21459 204.7
[M-H]- 449.21809 205.4
[M+NH4]+ 468.25919 214.4
[M+K]+ 489.18853 202.0
[M+H-H2O]+ 433.22263 197.9
[M+HCOO]- 495.22357 202.5
[M+CH3COO]- 509.23922 228.4
[M+Na-2H]- 471.20004 198.5
[M]+ 450.22482 195.7
[M]- 450.22592 195.7
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

patents stripe