CID 11122837

Stoloniferone e

Structural Information

Molecular Formula
C28H44O3
SMILES
C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2C[C@H](C4=CC=CC(=O)[C@]34C)O)O)C
InChI
InChI=1S/C28H44O3/c1-16(2)17(3)10-11-18(4)20-12-13-21-19-14-23(29)22-8-7-9-25(31)28(22,6)26(19)24(30)15-27(20,21)5/h7-9,16-21,23-24,26,29-30H,10-15H2,1-6H3/t17-,18+,19-,20+,21-,23+,24+,26+,27+,28+/m0/s1
InChIKey
RYMHLKHGLSCOPD-BONNHHEPSA-N
Compound name
(6R,8S,9S,10R,11R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-6,11-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

428.32904 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.33632 210.9
[M+Na]+ 451.31826 213.5
[M-H]- 427.32176 211.8
[M+NH4]+ 446.36286 228.3
[M+K]+ 467.29220 207.7
[M+H-H2O]+ 411.32630 205.7
[M+HCOO]- 473.32724 214.1
[M+CH3COO]- 487.34289 232.7
[M+Na-2H]- 449.30371 203.8
[M]+ 428.32849 206.5
[M]- 428.32959 206.5
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

No patent data available for this compound.