CID 57168

97100-35-1

Structural Information

Molecular Formula
C29H38N2O2S
SMILES
CC1=CC=CC=C1NC2=NC(=CS2)[C@]3(CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4CCC6=C[C@H](CC[C@]56C)O)C)O
InChI
InChI=1S/C29H38N2O2S/c1-18-6-4-5-7-24(18)30-26-31-25(17-34-26)29(33)15-12-23-21-9-8-19-16-20(32)10-13-27(19,2)22(21)11-14-28(23,29)3/h4-7,16-17,20-23,32-33H,8-15H2,1-3H3,(H,30,31)/t20-,21+,22-,23-,27-,28-,29-/m0/s1
InChIKey
HYUQNLQHFLWWPH-IYLGAXIPSA-N
Compound name
(3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[2-(2-methylanilino)-1,3-thiazol-4-yl]-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

478.2654 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.27268 211.9
[M+Na]+ 501.25462 217.3
[M-H]- 477.25812 218.4
[M+NH4]+ 496.29922 229.6
[M+K]+ 517.22856 209.7
[M+H-H2O]+ 461.26266 204.1
[M+HCOO]- 523.26360 215.8
[M+CH3COO]- 537.27925 218.1
[M+Na-2H]- 499.24007 209.6
[M]+ 478.26485 207.9
[M]- 478.26595 207.9
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.