CID 57044

Brn 5405979

Structural Information

Molecular Formula
C28H40N2O2S
SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C5=CSC(=N5)NC6CCCCC6)O)C
InChI
InChI=1S/C28H40N2O2S/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/h16-17,19,21-23,32H,3-15H2,1-2H3,(H,29,30)/t21-,22+,23+,26+,27+,28+/m1/s1
InChIKey
MIXIOVZGYFHQGQ-FPDMQFDYSA-N
Compound name
(8R,9S,10R,13S,14S,17R)-17-[2-(cyclohexylamino)-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

468.28104 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.28832 210.7
[M+Na]+ 491.27026 213.5
[M-H]- 467.27376 216.8
[M+NH4]+ 486.31486 228.7
[M+K]+ 507.24420 206.4
[M+H-H2O]+ 451.27830 202.4
[M+HCOO]- 513.27924 212.2
[M+CH3COO]- 527.29489 215.9
[M+Na-2H]- 489.25571 206.7
[M]+ 468.28049 202.6
[M]- 468.28159 202.6
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.