CID 57353

98274-62-5

Structural Information

Molecular Formula
C30H38N2O3S
SMILES
CCOC1=CC=C(C=C1)NC2=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/C30H38N2O3S/c1-4-35-22-8-6-20(7-9-22)31-27-32-26(18-36-27)30(34)16-13-25-23-10-5-19-17-21(33)11-14-28(19,2)24(23)12-15-29(25,30)3/h6-9,17-18,23-25,34H,4-5,10-16H2,1-3H3,(H,31,32)/t23-,24+,25+,28+,29+,30+/m1/s1
InChIKey
TVNWBUGGIJNWIX-WUDNVTLISA-N
Compound name
(8R,9S,10R,13S,14S,17R)-17-[2-(4-ethoxyanilino)-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

506.2603 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.26758 218.8
[M+Na]+ 529.24952 224.0
[M-H]- 505.25302 226.3
[M+NH4]+ 524.29412 235.6
[M+K]+ 545.22346 217.1
[M+H-H2O]+ 489.25756 210.4
[M+HCOO]- 551.25850 224.0
[M+CH3COO]- 565.27415 224.9
[M+Na-2H]- 527.23497 216.7
[M]+ 506.25975 217.3
[M]- 506.26085 217.3
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.