CID 441828

Inokosterone

Structural Information

Molecular Formula
C27H44O7
SMILES
C[C@H](CC[C@H]([C@@](C)([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)O)O)CO
InChI
InChI=1S/C27H44O7/c1-15(14-28)5-6-23(32)26(4,33)22-8-10-27(34)17-11-19(29)18-12-20(30)21(31)13-24(18,2)16(17)7-9-25(22,27)3/h11,15-16,18,20-23,28,30-34H,5-10,12-14H2,1-4H3/t15-,16+,18+,20-,21+,22+,23-,24-,25-,26-,27-/m1/s1
InChIKey
JQNVCUBPURTQPQ-GYVHUXHASA-N
Compound name
(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,6R)-2,3,7-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

25
References

574
Patents

480.30872 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.31600 218.4
[M+Na]+ 503.29794 219.9
[M-H]- 479.30144 213.7
[M+NH4]+ 498.34254 232.6
[M+K]+ 519.27188 215.7
[M+H-H2O]+ 463.30598 216.5
[M+HCOO]- 525.30692 214.4
[M+CH3COO]- 539.32257 230.8
[M+Na-2H]- 501.28339 216.0
[M]+ 480.30817 212.9
[M]- 480.30927 212.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe