CID 9547237

(7e)-(3s,6r)-6,19-epithio-9,10-seco-5(10),7,22-ergostatrien-3-ol s,s-dioxide

Structural Information

Molecular Formula
C28H44O3S
SMILES
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\[C@@H]3C4=C(CC[C@@H](C4)O)CS3(=O)=O)C
InChI
InChI=1S/C28H44O3S/c1-18(2)19(3)8-9-20(4)25-12-13-26-21(7-6-14-28(25,26)5)15-27-24-16-23(29)11-10-22(24)17-32(27,30)31/h8-9,15,18-20,23,25-27,29H,6-7,10-14,16-17H2,1-5H3/b9-8+,21-15+/t19-,20+,23-,25+,26-,27+,28+/m0/s1
InChIKey
LYTLCKCMCADGOA-BXKIDZFASA-N
Compound name
(3R,5S)-3-[(E)-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-2,2-dioxo-1,3,4,5,6,7-hexahydro-2-benzothiophen-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.30112 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.30840 216.1
[M+Na]+ 483.29034 218.1
[M-H]- 459.29384 220.2
[M+NH4]+ 478.33494 234.0
[M+K]+ 499.26428 211.9
[M+H-H2O]+ 443.29838 212.7
[M+HCOO]- 505.29932 218.2
[M+CH3COO]- 519.31497 232.1
[M+Na-2H]- 481.27579 206.1
[M]+ 460.30057 212.6
[M]- 460.30167 212.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.