CID 162999908

(3s,6r,8s,9r,10r,13r,14s,15r,16r,17r)-17-[(2r,6s)-7-hydroxy-6-methylheptan-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
C32H54O10
SMILES
C[C@@H](CCC[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/C32H54O10/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/h12,16-18,20-29,33-40H,5-11,13-15H2,1-4H3/t16-,17+,18-,20+,21+,22+,23-,24-,25+,26-,27+,28+,29-,30-,31+,32-/m0/s1
InChIKey
ZRYSASIWKHAITO-SQDPVVMPSA-N
Compound name
(3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-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

598.3717 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.37898 243.0
[M+Na]+ 621.36092 241.7
[M-H]- 597.36442 238.8
[M+NH4]+ 616.40552 249.7
[M+K]+ 637.33486 240.5
[M+H-H2O]+ 581.36896 239.9
[M+HCOO]- 643.36990 231.8
[M+CH3COO]- 657.38555 253.7
[M+Na-2H]- 619.34637 256.8
[M]+ 598.37115 241.9
[M]- 598.37225 241.9
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.