CID 456627

(3.beta.,24r,s)-24-methyl-24-thianialanost-8-en-3-ol iodide

Structural Information

Molecular Formula
C30H53OS
SMILES
C[C@H](CC[S+](C)C(C)C)C1CC[C@@]2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C
InChI
InChI=1S/C30H53OS/c1-20(2)32(9)19-15-21(3)22-12-17-30(8)24-10-11-25-27(4,5)26(31)14-16-28(25,6)23(24)13-18-29(22,30)7/h20-22,25-26,31H,10-19H2,1-9H3/q+1/t21-,22?,25?,26?,28?,29?,30+,32?/m1/s1
InChIKey
ICDUMBCGVVBYMF-WBFDWMBUSA-N
Compound name
[(3R)-3-[(14R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-methyl-propan-2-ylsulfanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

461.3817 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.38898 212.0
[M+Na]+ 484.37092 213.6
[M-H]- 460.37442 212.9
[M+NH4]+ 479.41552 232.5
[M+K]+ 500.34486 203.1
[M+H-H2O]+ 444.37896 209.9
[M+HCOO]- 506.37990 209.0
[M+CH3COO]- 520.39555 231.8
[M+Na-2H]- 482.35637 208.8
[M]+ 461.38115 208.7
[M]- 461.38225 208.7
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.