CID 3079576

126054-49-7

Structural Information

Molecular Formula
C21H35NO3
SMILES
C[C@]12CC[C@H](C[C@@H]1CCC3C2CC[C@]4(C3CC[C@H]4NC(=O)OC)C)O
InChI
InChI=1S/C21H35NO3/c1-20-10-8-14(23)12-13(20)4-5-15-16-6-7-18(22-19(24)25-3)21(16,2)11-9-17(15)20/h13-18,23H,4-12H2,1-3H3,(H,22,24)/t13-,14+,15?,16?,17?,18+,20-,21-/m0/s1
InChIKey
CEZKLEHYJURHTB-CSFFQSOUSA-N
Compound name
methyl N-[(3R,5S,10S,13S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.2617 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.26898 187.5
[M+Na]+ 372.25092 193.3
[M+NH4]+ 367.29552 198.7
[M+K]+ 388.22486 185.3
[M-H]- 348.25442 189.2
[M+Na-2H]- 370.23637 187.8
[M]+ 349.26115 188.7
[M]- 349.26225 188.7
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.