CID 467400

Chembl2234821

Structural Information

Molecular Formula
C35H57NO5
SMILES
CC(C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)OC(=O)N6CCOCC6
InChI
InChI=1S/C35H57NO5/c1-22(2)23-10-15-35(29(38)41-30(39)36-18-20-40-21-19-36)17-16-33(6)24(28(23)35)8-9-26-32(5)13-12-27(37)31(3,4)25(32)11-14-34(26,33)7/h22-28,37H,8-21H2,1-7H3/t23-,24+,25-,26+,27-,28+,32-,33+,34+,35-/m0/s1
InChIKey
XBFIHEYPLRDAFZ-KUWYHPFGSA-N
Compound name
[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl] morpholine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

571.42365 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.43093 240.2
[M+Na]+ 594.41287 239.8
[M-H]- 570.41637 242.1
[M+NH4]+ 589.45747 254.6
[M+K]+ 610.38681 236.5
[M+H-H2O]+ 554.42091 229.9
[M+HCOO]- 616.42185 231.3
[M+CH3COO]- 630.43750 241.2
[M+Na-2H]- 592.39832 232.3
[M]+ 571.42310 230.7
[M]- 571.42420 230.7
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.