CID 9803583

Org-21465

Structural Information

Molecular Formula
C27H43NO4
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)N5CCOC(C5)(C)C)C)C
InChI
InChI=1S/C27H43NO4/c1-16(29)19-8-9-20-18-7-6-17-12-22(30)21(28-10-11-32-25(2,3)15-28)13-26(17,4)24(18)23(31)14-27(19,20)5/h17-22,24,30H,6-15H2,1-5H3/t17-,18-,19+,20-,21-,22-,24+,26-,27+/m0/s1
InChIKey
HQEJMKVZYCQIIH-JJLPOIBOSA-N
Compound name
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-(2,2-dimethylmorpholin-4-yl)-3-hydroxy-10,13-dimethyl-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

6
References

4
Patents

445.3192 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.32648 212.5
[M+Na]+ 468.30842 219.1
[M+NH4]+ 463.35302 223.7
[M+K]+ 484.28236 209.7
[M-H]- 444.31192 215.9
[M+Na-2H]- 466.29387 212.3
[M]+ 445.31865 214.6
[M]- 445.31975 214.6
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

patents stripe