CID 68741

Epristeride

Structural Information

Molecular Formula
C25H37NO3
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)NC(C)(C)C)CC=C4[C@@]3(CCC(=C4)C(=O)O)C
InChI
InChI=1S/C25H37NO3/c1-23(2,3)26-21(27)20-9-8-18-17-7-6-16-14-15(22(28)29)10-12-24(16,4)19(17)11-13-25(18,20)5/h6,14,17-20H,7-13H2,1-5H3,(H,26,27)(H,28,29)/t17-,18-,19-,20+,24-,25-/m0/s1
InChIKey
VAPSMQAHNAZRKC-PQWRYPMOSA-N
Compound name
(8S,9S,10R,13S,14S,17S)-17-(tert-butylcarbamoyl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

47
References

13493
Patents

399.27734 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.28462 197.9
[M+Na]+ 422.26656 204.0
[M+NH4]+ 417.31116 207.9
[M+K]+ 438.24050 196.9
[M-H]- 398.27006 198.8
[M+Na-2H]- 420.25201 199.0
[M]+ 399.27679 199.0
[M]- 399.27789 199.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe