CID 171116440

Uniflorsterone

Structural Information

Molecular Formula
C27H44O7
SMILES
CC(C)C[C@@H](C[C@@](C)([C@H]1CC[C@@]2([C@@]1(C[C@H]([C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)O)C)O)O)O
InChI
InChI=1S/C27H44O7/c1-14(2)8-15(28)11-26(5,33)22-6-7-27(34)17-10-18(29)16-9-19(30)20(31)12-24(16,3)23(17)21(32)13-25(22,27)4/h10,14-16,19-23,28,30-34H,6-9,11-13H2,1-5H3/t15-,16-,19+,20-,21+,22-,23+,24-,25+,26-,27+/m0/s1
InChIKey
USEXUKLMRWKSSD-BXRZRDGUSA-N
Compound name
(2S,3R,5R,9R,10R,11R,13R,14S,17S)-17-[(2S,4S)-2,4-dihydroxy-6-methylheptan-2-yl]-2,3,11,14-tetrahydroxy-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
1
Annotation Hits

0
References

0
Patents

480.30872 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.31600 217.5
[M+Na]+ 503.29794 219.8
[M-H]- 479.30144 213.2
[M+NH4]+ 498.34254 232.0
[M+K]+ 519.27188 215.8
[M+H-H2O]+ 463.30598 216.1
[M+HCOO]- 525.30692 213.4
[M+CH3COO]- 539.32257 232.3
[M+Na-2H]- 501.28339 214.7
[M]+ 480.30817 212.5
[M]- 480.30927 212.5
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

No patent data available for this compound.