CID 44449940

(2s,3r,5r,9r,10r,13r,14s,17r)-2,3,14-trihydroxy-17-[(2s,3r)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-6-one

Structural Information

Molecular Formula
C28H44O5
SMILES
C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)[C@@H](CC(=C)C(C)C)O
InChI
InChI=1S/C28H44O5/c1-15(2)16(3)11-22(29)17(4)18-8-10-28(33)20-12-23(30)21-13-24(31)25(32)14-26(21,5)19(20)7-9-27(18,28)6/h12,15,17-19,21-22,24-25,29,31-33H,3,7-11,13-14H2,1-2,4-6H3/t17-,18+,19-,21-,22+,24+,25-,26+,27+,28+/m0/s1
InChIKey
JUHSHQMSDLSJCS-ZYEVRCEJSA-N
Compound name
(2S,3R,5R,9R,10R,13R,14S,17R)-2,3,14-trihydroxy-17-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

4
Patents

460.31888 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.326156 214.7
[M+Na]+ 483.308098 216.5
[M-H]- 459.311604 212.6
[M+NH4]+ 478.352703 231.1
[M+K]+ 499.282038 211.5
[M+H-H2O]+ 443.316140 211.9
[M+HCOO]- 505.317081 212.9
[M+CH3COO]- 519.332731 233.5
[M+Na-2H]- 481.293546 207.5
[M]+ 460.31833142 208.1
[M]- 460.31942858 208.1
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.