CID 46872701

(3s,5r,8r,9s,10r,13r,14s,17r)-14-hydroxy-13-methyl-17-(5-oxo-2h-furan-3-yl)-3-[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carboxylic acid

Structural Information

Molecular Formula
C29H42O10
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C(=O)O)O)O)O
InChI
InChI=1S/C29H42O10/c1-14-22(31)23(32)24(33)25(38-14)39-17-5-9-28(26(34)35)16(12-17)3-4-20-19(28)6-8-27(2)18(7-10-29(20,27)36)15-11-21(30)37-13-15/h11,14,16-20,22-25,31-33,36H,3-10,12-13H2,1-2H3,(H,34,35)/t14-,16+,17-,18+,19-,20+,22-,23+,24+,25-,27+,28+,29-/m0/s1
InChIKey
OKJYWYPYIBXZKZ-VGKZWTABSA-N
Compound name
(3S,5R,8R,9S,10R,13R,14S,17R)-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

550.2778 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.28508 225.3
[M+Na]+ 573.26702 226.1
[M-H]- 549.27052 229.4
[M+NH4]+ 568.31162 235.5
[M+K]+ 589.24096 225.0
[M+H-H2O]+ 533.27506 221.9
[M+HCOO]- 595.27600 219.6
[M+CH3COO]- 609.29165 244.5
[M+Na-2H]- 571.25247 219.5
[M]+ 550.27725 218.8
[M]- 550.27835 218.8
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.