CID 10031063

Cerberin

Structural Information

Molecular Formula
C32H48O9
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]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)OC(=O)C)OC)O
InChI
InChI=1S/C32H48O9/c1-17-26(35)27(37-5)28(40-18(2)33)29(39-17)41-21-8-11-30(3)20(15-21)6-7-24-23(30)9-12-31(4)22(10-13-32(24,31)36)19-14-25(34)38-16-19/h14,17,20-24,26-29,35-36H,6-13,15-16H2,1-5H3/t17-,20+,21-,22+,23-,24+,26-,27+,28-,29-,30-,31+,32-/m0/s1
InChIKey
UYQMTWMXBKEHJQ-IVHDSYOHSA-N
Compound name
[(2R,3S,4R,5S,6S)-5-hydroxy-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

84
Patents

576.32983 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.33711 233.6
[M+Na]+ 599.31905 234.6
[M-H]- 575.32255 241.0
[M+NH4]+ 594.36365 244.9
[M+K]+ 615.29299 233.9
[M+H-H2O]+ 559.32709 228.6
[M+HCOO]- 621.32803 231.2
[M+CH3COO]- 635.34368 254.4
[M+Na-2H]- 597.30450 226.4
[M]+ 576.32928 230.7
[M]- 576.33038 230.7
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