CID 57114

96618-91-6

Structural Information

Molecular Formula
C25H38N2O2S
SMILES
CCCNC1=NC(=CS1)[C@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=C[C@H](CC[C@]45C)O)C)O
InChI
InChI=1S/C25H38N2O2S/c1-4-13-26-22-27-21(15-30-22)25(29)12-9-20-18-6-5-16-14-17(28)7-10-23(16,2)19(18)8-11-24(20,25)3/h14-15,17-20,28-29H,4-13H2,1-3H3,(H,26,27)/t17-,18+,19-,20-,23-,24-,25-/m0/s1
InChIKey
FJDKSEPYNAZAGK-HIYRCXEDSA-N
Compound name
(3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[2-(propylamino)-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

430.2654 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.27268 200.8
[M+Na]+ 453.25462 205.7
[M-H]- 429.25812 204.0
[M+NH4]+ 448.29922 220.8
[M+K]+ 469.22856 198.9
[M+H-H2O]+ 413.26266 194.9
[M+HCOO]- 475.26360 204.5
[M+CH3COO]- 489.27925 207.5
[M+Na-2H]- 451.24007 199.4
[M]+ 430.26485 197.5
[M]- 430.26595 197.5
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.