CID 57041

96269-26-0

Structural Information

Molecular Formula
C29H36N2O3S
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=C(C=C6)OC)O)C
InChI
InChI=1S/C29H36N2O3S/c1-27-13-10-20(32)16-18(27)4-9-22-23(27)11-14-28(2)24(22)12-15-29(28,33)25-17-35-26(31-25)30-19-5-7-21(34-3)8-6-19/h5-8,16-17,22-24,33H,4,9-15H2,1-3H3,(H,30,31)/t22-,23+,24+,27+,28+,29+/m1/s1
InChIKey
WNKIPYDQNKAAEL-VHSKNJRQSA-N
Compound name
(8R,9S,10R,13S,14S,17R)-17-hydroxy-17-[2-(4-methoxyanilino)-1,3-thiazol-4-yl]-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

492.24466 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.25194 215.0
[M+Na]+ 515.23388 220.7
[M-H]- 491.23738 222.8
[M+NH4]+ 510.27848 232.5
[M+K]+ 531.20782 214.0
[M+H-H2O]+ 475.24192 206.8
[M+HCOO]- 537.24286 220.6
[M+CH3COO]- 551.25851 221.6
[M+Na-2H]- 513.21933 213.4
[M]+ 492.24411 213.3
[M]- 492.24521 213.3
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.