CID 56840967

Musarosid

Structural Information

Molecular Formula
C30H44O10
SMILES
CC1C(C(C(C(O1)O[C@H]2CC[C@]3(C(C2)CCC4C3C(=O)C([C@]5([C@@]4(CCC5C6=CC(=O)OC6)O)C)O)C)O)OC)O
InChI
InChI=1S/C30H44O10/c1-14-22(32)25(37-4)24(34)27(39-14)40-17-7-9-28(2)16(12-17)5-6-19-21(28)23(33)26(35)29(3)18(8-10-30(19,29)36)15-11-20(31)38-13-15/h11,14,16-19,21-22,24-27,32,34-36H,5-10,12-13H2,1-4H3/t14?,16?,17-,18?,19?,21?,22?,24?,25?,26?,27?,28-,29-,30-/m0/s1
InChIKey
TYVPUZUDLFQZOP-LJWUZLJNSA-N
Compound name
3-[(3S,10S,13S,14S)-3-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-12,14-dihydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

564.29346 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.30074 228.5
[M+Na]+ 587.28268 231.1
[M-H]- 563.28618 234.4
[M+NH4]+ 582.32728 239.4
[M+K]+ 603.25662 230.0
[M+H-H2O]+ 547.29072 224.9
[M+HCOO]- 609.29166 224.8
[M+CH3COO]- 623.30731 250.8
[M+Na-2H]- 585.26813 222.7
[M]+ 564.29291 225.2
[M]- 564.29401 225.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.