CID 467408

Chembl2234825

Structural Information

Molecular Formula
C43H64O6
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)OC(=O)CC(C)(C)C(=O)O)C)C(=O)OCC6=CC=CC=C6
InChI
InChI=1S/C43H64O6/c1-27(2)29-17-22-43(37(47)48-26-28-13-11-10-12-14-28)24-23-41(8)30(35(29)43)15-16-32-40(7)20-19-33(49-34(44)25-38(3,4)36(45)46)39(5,6)31(40)18-21-42(32,41)9/h10-14,27,29-33,35H,15-26H2,1-9H3,(H,45,46)/t29-,30+,31-,32+,33-,35+,40-,41+,42+,43-/m0/s1
InChIKey
AAKKQNRPJSOZHI-CXXRGSKCSA-N
Compound name
4-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-phenylmethoxycarbonyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

676.4703 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.47758 263.6
[M+Na]+ 699.45952 262.0
[M-H]- 675.46302 265.6
[M+NH4]+ 694.50412 276.1
[M+K]+ 715.43346 258.5
[M+H-H2O]+ 659.46756 254.9
[M+HCOO]- 721.46850 256.0
[M+CH3COO]- 735.48415 275.5
[M+Na-2H]- 697.44497 256.8
[M]+ 676.46975 259.5
[M]- 676.47085 259.5
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.