CID 440507

3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylic acid

Structural Information

Molecular Formula
C29H48O3
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[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-DSHYQQBWSA-N
Compound name
(3S,4S,5R,9R,10R,13R,14R,17R)-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
3
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 216.0
[M+Na]+ 467.34957 217.5
[M-H]- 443.35307 216.1
[M+NH4]+ 462.39417 234.3
[M+K]+ 483.32351 211.7
[M+H-H2O]+ 427.35761 210.8
[M+HCOO]- 489.35855 217.4
[M+CH3COO]- 503.37420 234.2
[M+Na-2H]- 465.33502 209.2
[M]+ 444.35980 210.5
[M]- 444.36090 210.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe