CID 120728

Frugoside

Structural Information

Molecular Formula
C29H44O9
SMILES
C[C@@H]1[C@H]([C@H]([C@H](C(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)CO)O)O)O
InChI
InChI=1S/C29H44O9/c1-15-23(32)24(33)25(34)26(37-15)38-18-5-9-28(14-30)17(12-18)3-4-21-20(28)6-8-27(2)19(7-10-29(21,27)35)16-11-22(31)36-13-16/h11,15,17-21,23-26,30,32-35H,3-10,12-14H2,1-2H3/t15-,17-,18+,19-,20+,21-,23-,24-,25-,26?,27-,28-,29+/m1/s1
InChIKey
WPVGSIBYLZQSIK-VEZJFPMXSA-N
Compound name
3-[(3S,5R,8R,9S,10R,13R,14S,17R)-14-hydroxy-10-(hydroxymethyl)-13-methyl-3-[(3R,4R,5S,6R)-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]phenanthren-17-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

17
Patents

536.2985 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.30578 224.9
[M+Na]+ 559.28772 226.2
[M-H]- 535.29122 229.1
[M+NH4]+ 554.33232 236.0
[M+K]+ 575.26166 223.9
[M+H-H2O]+ 519.29576 220.7
[M+HCOO]- 581.29670 220.0
[M+CH3COO]- 595.31235 228.1
[M+Na-2H]- 557.27317 219.2
[M]+ 536.29795 218.1
[M]- 536.29905 218.1
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

patents stripe