CID 71300445

Cholest-5-en-3-ol (3beta)-, 3-(4-chlorobutanoate)

Structural Information

Molecular Formula
C31H51ClO2
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCCCl)C)C
InChI
InChI=1S/C31H51ClO2/c1-21(2)8-6-9-22(3)26-13-14-27-25-12-11-23-20-24(34-29(33)10-7-19-32)15-17-30(23,4)28(25)16-18-31(26,27)5/h11,21-22,24-28H,6-10,12-20H2,1-5H3/t22-,24+,25+,26-,27-,28+,30+,31-/m1/s1
InChIKey
FWOCLQPBUVEXDS-WTIYZCPMSA-N
Compound name
[(3S,8S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-chlorobutanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

490.35776 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.36504 231.1
[M+Na]+ 513.34698 231.5
[M-H]- 489.35048 232.8
[M+NH4]+ 508.39158 247.6
[M+K]+ 529.32092 223.8
[M+H-H2O]+ 473.35502 224.4
[M+HCOO]- 535.35596 230.4
[M+CH3COO]- 549.37161 243.9
[M+Na-2H]- 511.33243 222.1
[M]+ 490.35721 229.2
[M]- 490.35831 229.2
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

No patent data available for this compound.