CID 139590474

Talarosterone

Structural Information

Molecular Formula
C28H40O3
SMILES
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@@]24[C@@H](O4)C(=O)C5=CC(=O)CC[C@]35C)C
InChI
InChI=1S/C28H40O3/c1-16(2)17(3)7-8-18(4)20-9-10-22-26(20,5)14-12-23-27(6)13-11-19(29)15-21(27)24(30)25-28(22,23)31-25/h7-8,15-18,20,22-23,25H,9-14H2,1-6H3/b8-7+/t17-,18+,20+,22+,23+,25-,26+,27-,28+/m0/s1
InChIKey
APUOKZOJSMYJCH-RKVYFYKZSA-N
Compound name
(1R,3R,10R,11R,14R,15R,18R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-5-ene-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

424.29776 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.30504 204.1
[M+Na]+ 447.28698 209.5
[M-H]- 423.29048 209.9
[M+NH4]+ 442.33158 218.8
[M+K]+ 463.26092 205.9
[M+H-H2O]+ 407.29502 199.0
[M+HCOO]- 469.29596 207.0
[M+CH3COO]- 483.31161 235.0
[M+Na-2H]- 445.27243 200.4
[M]+ 424.29721 205.0
[M]- 424.29831 205.0
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.