CID 57113

96611-54-0

Structural Information

Molecular Formula
C24H36N2O2S
SMILES
CCNC1=NC(=CS1)[C@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=C[C@H](CC[C@]45C)O)C)O
InChI
InChI=1S/C24H36N2O2S/c1-4-25-21-26-20(14-29-21)24(28)12-9-19-17-6-5-15-13-16(27)7-10-22(15,2)18(17)8-11-23(19,24)3/h13-14,16-19,27-28H,4-12H2,1-3H3,(H,25,26)/t16-,17+,18-,19-,22-,23-,24-/m0/s1
InChIKey
PFGOPFPJUWBEKL-KLYHJYOPSA-N
Compound name
(3S,8R,9S,10R,13S,14S,17R)-17-[2-(ethylamino)-1,3-thiazol-4-yl]-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.24976 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.25704 197.0
[M+Na]+ 439.23898 202.4
[M-H]- 415.24248 200.4
[M+NH4]+ 434.28358 217.6
[M+K]+ 455.21292 195.7
[M+H-H2O]+ 399.24702 191.3
[M+HCOO]- 461.24796 201.1
[M+CH3COO]- 475.26361 204.1
[M+Na-2H]- 437.22443 196.0
[M]+ 416.24921 193.4
[M]- 416.25031 193.4
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.