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]+ 350.268976 186.5
[M+Na]+ 372.250918 188.9
[M-H]- 348.254424 188.6
[M+NH4]+ 367.295523 207.2
[M+K]+ 388.224858 184.2
[M+H-H2O]+ 332.258960 180.5
[M+HCOO]- 394.259901 194.1
[M+CH3COO]- 408.275551 214.8
[M+Na-2H]- 370.236366 185.4
[M]+ 349.26115142 178.4
[M]- 349.26224858 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.