CID 58329

Desaroside

Structural Information

Molecular Formula
C30H44O9
SMILES
CC1[C@@H](C(C([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3C(=O)C[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)OC)O
InChI
InChI=1S/C30H44O9/c1-15-24(33)26(36-4)25(34)27(38-15)39-18-7-9-28(2)17(12-18)5-6-20-23(28)21(31)13-29(3)19(8-10-30(20,29)35)16-11-22(32)37-14-16/h11,15,17-20,23-27,33-35H,5-10,12-14H2,1-4H3/t15?,17-,18+,19-,20?,23?,24+,25?,26?,27+,28+,29-,30+/m1/s1
InChIKey
OFHFAWOWNDPPEH-ACXZCSKNSA-N
Compound name
3-[(3S,5R,10S,13R,14S,17R)-3-[(2R,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-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

3
Patents

548.2985 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.305776 226.3
[M+Na]+ 571.287718 229.0
[M-H]- 547.291224 233.2
[M+NH4]+ 566.332323 238.5
[M+K]+ 587.261658 227.3
[M+H-H2O]+ 531.295760 221.8
[M+HCOO]- 593.296701 224.1
[M+CH3COO]- 607.312351 248.3
[M+Na-2H]- 569.273166 220.4
[M]+ 548.29795142 222.5
[M]- 548.29904858 222.5
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

patents stripe