CID 21674178

Stoloniferone d

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]4[C@]5([C@@]3(C(=O)C=CC5)C)O4)O)C)[C@H]6C[C@@H]6[C@H](C)C(C)C
InChI
InChI=1S/C29H44O3/c1-15(2)16(3)18-12-19(18)17(4)21-9-10-22-20-13-25-29(32-25)11-7-8-24(31)28(29,6)26(20)23(30)14-27(21,22)5/h7-8,15-23,25-26,30H,9-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22+,23-,25-,26-,27-,28-,29-/m1/s1
InChIKey
DIFOUKUUJYKBGM-SJMFGSDUSA-N
Compound name
(1S,2R,7S,9R,11S,12S,15R,16R,18R)-18-hydroxy-2,16-dimethyl-15-[(1R)-1-[(1R,2R)-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.32904 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.33632 201.5
[M+Na]+ 463.31826 204.8
[M-H]- 439.32176 207.7
[M+NH4]+ 458.36286 208.4
[M+K]+ 479.29220 204.5
[M+H-H2O]+ 423.32630 198.4
[M+HCOO]- 485.32724 200.1
[M+CH3COO]- 499.34289 205.9
[M+Na-2H]- 461.30371 196.1
[M]+ 440.32849 203.7
[M]- 440.32959 203.7
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.