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]+ 549.305776 228.6
[M+Na]+ 571.287718 231.9
[M-H]- 547.291224 233.1
[M+NH4]+ 566.332323 239.4
[M+K]+ 587.261658 230.6
[M+H-H2O]+ 531.295760 221.1
[M+HCOO]- 593.296701 223.8
[M+CH3COO]- 607.312351 232.0
[M+Na-2H]- 569.273166 226.7
[M]+ 548.29795142 223.4
[M]- 548.29904858 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.