CID 162939397

(3s,6r,8s,9r,10r,13r,14s,15r,16r,17r)-17-[(e,2r,6s)-7-hydroxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-3-[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol

Structural Information

Molecular Formula
C32H52O10
SMILES
C[C@@H](C/C=C/[C@@H](C)[C@H]1[C@H]([C@@H]([C@@H]2[C@@]1(CC[C@H]3[C@]2(C[C@H](C4=C[C@H](CC[C@]34C)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)C)O)O)CO
InChI
InChI=1S/C32H52O10/c1-16(14-33)6-5-7-17(2)23-25(37)26(38)28-31(23,4)11-9-22-30(3)10-8-18(12-19(30)20(34)13-32(22,28)40)42-29-27(39)24(36)21(35)15-41-29/h5,7,12,16-18,20-29,33-40H,6,8-11,13-15H2,1-4H3/b7-5+/t16-,17+,18-,20+,21+,22+,23-,24-,25+,26-,27+,28+,29-,30-,31+,32-/m0/s1
InChIKey
LSMDNIGJBDGKTK-FPPYEDJWSA-N
Compound name
(3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-17-[(E,2R,6S)-7-hydroxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

596.356 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.36328 242.4
[M+Na]+ 619.34522 241.4
[M-H]- 595.34872 238.3
[M+NH4]+ 614.38982 249.1
[M+K]+ 635.31916 239.6
[M+H-H2O]+ 579.35326 239.4
[M+HCOO]- 641.35420 231.4
[M+CH3COO]- 655.36985 252.8
[M+Na-2H]- 617.33067 255.0
[M]+ 596.35545 236.2
[M]- 596.35655 236.2
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.