CID 120612

52-92-6

Structural Information

Molecular Formula
C25H39NO4
SMILES
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)O)N5CCOCC5)C)C
InChI
InChI=1S/C25H39NO4/c1-15(27)18-6-7-19-17-5-4-16-12-21(28)20(26-8-10-30-11-9-26)13-24(16,2)23(17)22(29)14-25(18,19)3/h16-21,23,28H,4-14H2,1-3H3/t16-,17-,18+,19-,20-,21-,23+,24-,25+/m0/s1
InChIKey
CLFACXVXWDTNGB-MNDQBHQFSA-N
Compound name
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

417.2879 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.29518 204.7
[M+Na]+ 440.27712 206.2
[M-H]- 416.28062 208.3
[M+NH4]+ 435.32172 219.4
[M+K]+ 456.25106 201.9
[M+H-H2O]+ 400.28516 196.2
[M+HCOO]- 462.28610 204.7
[M+CH3COO]- 476.30175 209.6
[M+Na-2H]- 438.26257 199.0
[M]+ 417.28735 194.4
[M]- 417.28845 194.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.