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 206.8
[M+Na]+ 462.26147 208.9
[M-H]- 438.26497 212.2
[M+NH4]+ 457.30607 225.3
[M+K]+ 478.23541 202.9
[M+H-H2O]+ 422.26951 198.3
[M+HCOO]- 484.27045 212.7
[M+CH3COO]- 498.28610 212.5
[M+Na-2H]- 460.24692 203.9
[M]+ 439.27170 197.3
[M]- 439.27280 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.