CID 177617717

5-[(3s,5s,8r,9s,10r,13r,14s,17r)-5,14-dihydroxy-10,13-dimethyl-3-[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]pyran-2-one

Structural Information

Molecular Formula
C30H44O9
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=COC(=O)C=C6)C)C)O)O)O
InChI
InChI=1S/C30H44O9/c1-16-23(32)24(33)25(34)26(38-16)39-18-6-10-27(2)20-7-11-28(3)19(17-4-5-22(31)37-15-17)9-13-30(28,36)21(20)8-12-29(27,35)14-18/h4-5,15-16,18-21,23-26,32-36H,6-14H2,1-3H3/t16-,18-,19+,20-,21+,23-,24+,25+,26-,27+,28+,29-,30-/m0/s1
InChIKey
DZXYYNPTDYYNQY-ULASFVDBSA-N
Compound name
5-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

548.2985 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.30578 228.6
[M+Na]+ 571.28772 231.9
[M-H]- 547.29122 233.1
[M+NH4]+ 566.33232 239.4
[M+K]+ 587.26166 230.6
[M+H-H2O]+ 531.29576 221.1
[M+HCOO]- 593.29670 223.8
[M+CH3COO]- 607.31235 232.0
[M+Na-2H]- 569.27317 226.7
[M]+ 548.29795 223.4
[M]- 548.29905 223.4
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.