CID 53481018

B-hydroxy-4b-methyl-5a-cholest-7-ene-4a-carboxylate

Structural Information

Molecular Formula
C29H48O3
SMILES
C[C@H](CCCC(C)C)C1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@@]4(C)C(=O)O)O)C)C
InChI
InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h10,18-19,21-25,30H,7-9,11-17H2,1-6H3,(H,31,32)/t19-,21?,22+,23+,24-,25+,27-,28-,29+/m1/s1
InChIKey
UQFZKTIHSICSPG-UACSBYDTSA-N
Compound name
(3S,4S,5R,9R,10R,13R,14R)-3-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

444.36035 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.36763 214.2
[M+Na]+ 467.34957 219.5
[M+NH4]+ 462.39417 225.3
[M+K]+ 483.32351 209.7
[M-H]- 443.35307 214.6
[M+Na-2H]- 465.33502 213.9
[M]+ 444.35980 215.2
[M]- 444.36090 215.2
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.