CID 46872703

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

Structural Information

Molecular Formula
C29H42O12
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4C[C@H]([C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)O)C(=O)O)O)O)O
InChI
InChI=1S/C29H42O12/c1-13-21(32)22(33)23(34)24(40-13)41-15-3-7-28(25(35)36)18-10-19(30)26(2)16(14-9-20(31)39-12-14)5-8-29(26,38)17(18)4-6-27(28,37)11-15/h9,13,15-19,21-24,30,32-34,37-38H,3-8,10-12H2,1-2H3,(H,35,36)/t13-,15-,16+,17+,18-,19+,21-,22+,23+,24-,26-,27-,28+,29-/m0/s1
InChIKey
PQWNIWYZNGKIOH-IAQCHQQASA-N
Compound name
(3S,5S,8R,9S,10S,12R,13S,14S,17R)-5,12,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

582.26764 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.27492 234.0
[M+Na]+ 605.25686 236.1
[M-H]- 581.26036 230.6
[M+NH4]+ 600.30146 234.6
[M+K]+ 621.23080 237.5
[M+H-H2O]+ 565.26490 223.2
[M+HCOO]- 627.26584 236.5
[M+CH3COO]- 641.28149 240.6
[M+Na-2H]- 603.24231 248.9
[M]+ 582.26709 234.4
[M]- 582.26819 234.4
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.