CID 16731463

Stoloniferone q

Structural Information

Molecular Formula
C29H44O3
SMILES
C[C@@H]([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)[C@H]5C[C@@H]5[C@H](C)C(C)C
InChI
InChI=1S/C29H44O3/c1-15(2)16(3)18-12-19(18)17(4)21-10-11-22-20-13-24(30)23-8-7-9-26(32)29(23,6)27(20)25(31)14-28(21,22)5/h7-9,15-22,24-25,27,30-31H,10-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22+,24-,25-,27-,28-,29-/m1/s1
InChIKey
PHSZAZSSTVAOCG-LGVZSMBISA-N
Compound name
(6R,8S,9S,10R,11R,13R,14S,17R)-6,11-dihydroxy-10,13-dimethyl-17-[(1R)-1-[(1R,2R)-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-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

0
References

0
Patents

440.32904 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.33632 205.4
[M+Na]+ 463.31826 209.9
[M-H]- 439.32176 210.0
[M+NH4]+ 458.36286 217.5
[M+K]+ 479.29220 204.4
[M+H-H2O]+ 423.32630 201.3
[M+HCOO]- 485.32724 207.8
[M+CH3COO]- 499.34289 236.4
[M+Na-2H]- 461.30371 198.3
[M]+ 440.32849 203.6
[M]- 440.32959 203.6
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.