CID 57039

96269-22-6

Structural Information

Molecular Formula
C29H36N2O2S
SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C5=CSC(=N5)N(C)C6=CC=CC=C6)O)C
InChI
InChI=1S/C29H36N2O2S/c1-27-14-11-21(32)17-19(27)9-10-22-23(27)12-15-28(2)24(22)13-16-29(28,33)25-18-34-26(30-25)31(3)20-7-5-4-6-8-20/h4-8,17-18,22-24,33H,9-16H2,1-3H3/t22-,23+,24+,27+,28+,29+/m1/s1
InChIKey
CEFLRNXAUDDQEM-VHSKNJRQSA-N
Compound name
(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-[2-(N-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

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.25704 213.2
[M+Na]+ 499.23898 218.4
[M-H]- 475.24248 222.0
[M+NH4]+ 494.28358 231.7
[M+K]+ 515.21292 212.2
[M+H-H2O]+ 459.24702 204.4
[M+HCOO]- 521.24796 219.1
[M+CH3COO]- 535.26361 220.0
[M+Na-2H]- 497.22443 210.6
[M]+ 476.24921 210.6
[M]- 476.25031 210.6
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.