CID 123131910

Rhodexoside

Structural Information

Molecular Formula
C35H54O14
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]3[C@@H](C[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
InChI
InChI=1S/C35H54O14/c1-15-30(49-32-28(42)26(40)25(39)22(13-36)48-32)27(41)29(43)31(46-15)47-18-6-8-33(2)17(11-18)4-5-20-24(33)21(37)12-34(3)19(7-9-35(20,34)44)16-10-23(38)45-14-16/h10,15,17-22,24-32,36-37,39-44H,4-9,11-14H2,1-3H3/t15-,17-,18+,19-,20+,21-,22-,24-,25-,26+,27+,28-,29-,30+,31+,32+,33+,34-,35+/m1/s1
InChIKey
JSZSULSFHPSNTE-OSUGLFFKSA-N
Compound name
3-[(3S,5R,8S,9S,10S,11R,13R,14S,17R)-3-[(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

698.3514 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.358676 258.4
[M+Na]+ 721.340618 259.9
[M-H]- 697.344124 253.7
[M+NH4]+ 716.385223 258.7
[M+K]+ 737.314558 263.6
[M+H-H2O]+ 681.348660 250.6
[M+HCOO]- 743.349601 260.1
[M+CH3COO]- 757.365251 263.7
[M+Na-2H]- 719.326066 275.2
[M]+ 698.35085142 258.1
[M]- 698.35194858 258.1
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.