CID 57040

96269-23-7

Structural Information

Molecular Formula
C29H36N2O2S
SMILES
CC1=CC=C(C=C1)NC2=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/C29H36N2O2S/c1-18-4-7-20(8-5-18)30-26-31-25(17-34-26)29(33)15-12-24-22-9-6-19-16-21(32)10-13-27(19,2)23(22)11-14-28(24,29)3/h4-5,7-8,16-17,22-24,33H,6,9-15H2,1-3H3,(H,30,31)/t22-,23+,24+,27+,28+,29+/m1/s1
InChIKey
PZNFLFXPQBPMJV-VHSKNJRQSA-N
Compound name
(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-[2-(4-methylanilino)-1,3-thiazol-4-yl]-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

476.24976 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.25704 212.4
[M+Na]+ 499.23898 218.5
[M-H]- 475.24248 220.3
[M+NH4]+ 494.28358 230.7
[M+K]+ 515.21292 210.9
[M+H-H2O]+ 459.24702 204.1
[M+HCOO]- 521.24796 217.9
[M+CH3COO]- 535.26361 219.2
[M+Na-2H]- 497.22443 210.2
[M]+ 476.24921 209.2
[M]- 476.25031 209.2
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.