CID 24843136

Brn 2683047

Structural Information

Molecular Formula
C27H37NO4
SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)C=NC5CCCCC5)O)C
InChI
InChI=1S/C27H37NO4/c1-25-12-10-19(29)14-17(25)8-9-20-21-11-13-27(32,26(21,2)15-22(30)24(20)25)23(31)16-28-18-6-4-3-5-7-18/h14,16,18,20-21,24,32H,3-13,15H2,1-2H3/t20-,21-,24+,25-,26-,27-/m0/s1
InChIKey
YOGYKFXBMLVRHZ-URLWQKQBSA-N
Compound name
(8S,9S,10R,13S,14S,17R)-17-(2-cyclohexyliminoacetyl)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.27225 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.27953 209.4
[M+Na]+ 462.26147 215.4
[M+NH4]+ 457.30607 220.8
[M+K]+ 478.23541 204.7
[M-H]- 438.26497 212.4
[M+Na-2H]- 460.24692 211.6
[M]+ 439.27170 211.1
[M]- 439.27280 211.1
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.