CID 16074529

Chembl211376

Structural Information

Molecular Formula
C36H58O4
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
InChI
InChI=1S/C36H58O4/c1-22(2)23-13-16-33(7)19-20-35(9)24(29(23)33)11-12-26-34(8)17-15-27(40-28(37)21-31(3,4)30(38)39)32(5,6)25(34)14-18-36(26,35)10/h23-27,29H,1,11-21H2,2-10H3,(H,38,39)/t23-,24+,25-,26+,27-,29+,33+,34-,35+,36+/m0/s1
InChIKey
UYFUPLFIKDRTIK-BNJJVXHBSA-N
Compound name
4-[[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-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

2
References

0
Patents

554.43353 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.44081 236.1
[M+Na]+ 577.42275 237.4
[M-H]- 553.42625 236.4
[M+NH4]+ 572.46735 254.8
[M+K]+ 593.39669 231.9
[M+H-H2O]+ 537.43079 230.5
[M+HCOO]- 599.43173 230.5
[M+CH3COO]- 613.44738 256.3
[M+Na-2H]- 575.40820 230.8
[M]+ 554.43298 230.3
[M]- 554.43408 230.3
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.