CID 24843136

Dtxsid90914627

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]+ 440.279526 206.8
[M+Na]+ 462.261468 208.9
[M-H]- 438.264974 212.2
[M+NH4]+ 457.306073 225.3
[M+K]+ 478.235408 202.9
[M+H-H2O]+ 422.269510 198.3
[M+HCOO]- 484.270451 212.7
[M+CH3COO]- 498.286101 212.5
[M+Na-2H]- 460.246916 203.9
[M]+ 439.27170142 197.3
[M]- 439.27279858 197.3
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.