CID 3033762

17-beta-(2-(m-chloroanilino)-4-thiazolyl)androst-4-ene-3-beta,17-alpha-diol

Structural Information

Molecular Formula
C28H35ClN2O2S
SMILES
C[C@]12CC[C@@H](C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4(C5=CSC(=N5)NC6=CC(=CC=C6)Cl)O)C)O
InChI
InChI=1S/C28H35ClN2O2S/c1-26-11-8-20(32)14-17(26)6-7-21-22(26)9-12-27(2)23(21)10-13-28(27,33)24-16-34-25(31-24)30-19-5-3-4-18(29)15-19/h3-5,14-16,20-23,32-33H,6-13H2,1-2H3,(H,30,31)/t20-,21+,22-,23-,26-,27-,28?/m0/s1
InChIKey
UJRSAPDKVRFXPD-BUUUUTQZSA-N
Compound name
(3S,8R,9S,10R,13S,14S)-17-[2-(3-chloroanilino)-1,3-thiazol-4-yl]-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

498.2108 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.21808 215.0
[M+Na]+ 521.20002 221.7
[M-H]- 497.20352 221.7
[M+NH4]+ 516.24462 232.8
[M+K]+ 537.17396 213.1
[M+H-H2O]+ 481.20806 207.9
[M+HCOO]- 543.20900 215.0
[M+CH3COO]- 557.22465 221.3
[M+Na-2H]- 519.18547 212.8
[M]+ 498.21025 213.0
[M]- 498.21135 213.0
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.