CID 57059

96371-61-8

Structural Information

Molecular Formula
C30H38N2O2S
SMILES
CCN(C1=CC=CC=C1)C2=NC(=CS2)[C@]3(CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4CCC6=CC(=O)CC[C@]56C)C)O
InChI
InChI=1S/C30H38N2O2S/c1-4-32(21-8-6-5-7-9-21)27-31-26(19-35-27)30(34)17-14-25-23-11-10-20-18-22(33)12-15-28(20,2)24(23)13-16-29(25,30)3/h5-9,18-19,23-25,34H,4,10-17H2,1-3H3/t23-,24+,25+,28+,29+,30+/m1/s1
InChIKey
AASGQFIASZZQJG-WUDNVTLISA-N
Compound name
(8R,9S,10R,13S,14S,17R)-17-[2-(N-ethylanilino)-1,3-thiazol-4-yl]-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.2654 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.27268 215.3
[M+Na]+ 513.25462 224.6
[M+NH4]+ 508.29922 228.6
[M+K]+ 529.22856 212.4
[M-H]- 489.25812 221.6
[M+Na-2H]- 511.24007 222.6
[M]+ 490.26485 219.3
[M]- 490.26595 219.3
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.