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 217.1
[M+Na]+ 513.25462 221.8
[M-H]- 489.25812 225.6
[M+NH4]+ 508.29922 235.0
[M+K]+ 529.22856 215.4
[M+H-H2O]+ 473.26266 208.1
[M+HCOO]- 535.26360 222.6
[M+CH3COO]- 549.27925 223.5
[M+Na-2H]- 511.24007 214.0
[M]+ 490.26485 214.7
[M]- 490.26595 214.7
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.