CID 467399

Chembl2235167

Structural Information

Molecular Formula
C35H55NO5
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/C35H55NO5/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/h23-28,37H,1,8-21H2,2-7H3/t23-,24+,25-,26+,27-,28+,32-,33+,34+,35-/m0/s1
InChIKey
BWDIHRFUJAHQMB-KUWYHPFGSA-N
Compound name
[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-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

569.408 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.41528 239.0
[M+Na]+ 592.39722 238.9
[M-H]- 568.40072 241.0
[M+NH4]+ 587.44182 253.4
[M+K]+ 608.37116 235.0
[M+H-H2O]+ 552.40526 228.8
[M+HCOO]- 614.40620 230.3
[M+CH3COO]- 628.42185 240.1
[M+Na-2H]- 590.38267 231.2
[M]+ 569.40745 228.9
[M]- 569.40855 228.9
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.