CID 9547472

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

Structural Information

Molecular Formula
C28H46O3S
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\[C@@]3(C4=C(CC[C@@H](C4)O)CS3(=O)=O)C)C
InChI
InChI=1S/C28H46O3S/c1-19(2)8-6-9-20(3)24-13-14-25-21(10-7-15-27(24,25)4)17-28(5)26-16-23(29)12-11-22(26)18-32(28,30)31/h17,19-20,23-25,29H,6-16,18H2,1-5H3/b21-17+/t20-,23+,24-,25+,27-,28-/m1/s1
InChIKey
PMGXETVANDYARO-ZHRBNKSOSA-N
Compound name
(3R,5S)-3-[(E)-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-3-methyl-2,2-dioxo-4,5,6,7-tetrahydro-1H-2-benzothiophen-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.31677 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.32405 214.4
[M+Na]+ 485.30599 217.5
[M-H]- 461.30949 218.6
[M+NH4]+ 480.35059 234.3
[M+K]+ 501.27993 211.4
[M+H-H2O]+ 445.31403 211.0
[M+HCOO]- 507.31497 217.3
[M+CH3COO]- 521.33062 232.1
[M+Na-2H]- 483.29144 207.0
[M]+ 462.31622 212.8
[M]- 462.31732 212.8
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.