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 186.5
[M+Na]+ 372.25092 188.9
[M-H]- 348.25442 188.6
[M+NH4]+ 367.29552 207.2
[M+K]+ 388.22486 184.2
[M+H-H2O]+ 332.25896 180.5
[M+HCOO]- 394.25990 194.1
[M+CH3COO]- 408.27555 214.8
[M+Na-2H]- 370.23637 185.4
[M]+ 349.26115 178.4
[M]- 349.26225 178.4
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.