CID 57046

96274-83-8

Structural Information

Molecular Formula
C28H34N2O2S
SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C5=CSC(=N5)NC6=CC=CC=C6)O)C
InChI
InChI=1S/C28H34N2O2S/c1-26-13-10-20(31)16-18(26)8-9-21-22(26)11-14-27(2)23(21)12-15-28(27,32)24-17-33-25(30-24)29-19-6-4-3-5-7-19/h3-7,16-17,21-23,32H,8-15H2,1-2H3,(H,29,30)/t21-,22+,23+,26+,27+,28+/m1/s1
InChIKey
RFJZAJJEWHQQOL-FPDMQFDYSA-N
Compound name
(8R,9S,10R,13S,14S,17R)-17-(2-anilino-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

462.2341 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.24138 208.5
[M+Na]+ 485.22332 214.3
[M-H]- 461.22682 216.3
[M+NH4]+ 480.26792 227.1
[M+K]+ 501.19726 206.9
[M+H-H2O]+ 445.23136 200.0
[M+HCOO]- 507.23230 214.5
[M+CH3COO]- 521.24795 215.4
[M+Na-2H]- 483.20877 207.2
[M]+ 462.23355 204.6
[M]- 462.23465 204.6
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.