CID 15789900

Cholesteryl 4-(allyloxy)benzoate

Structural Information

Molecular Formula
C37H54O3
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)C5=CC=C(C=C5)OCC=C)C)C
InChI
InChI=1S/C37H54O3/c1-7-23-39-29-14-11-27(12-15-29)35(38)40-30-19-21-36(5)28(24-30)13-16-31-33-18-17-32(26(4)10-8-9-25(2)3)37(33,6)22-20-34(31)36/h7,11-15,25-26,30-34H,1,8-10,16-24H2,2-6H3/t26-,30+,31+,32-,33+,34+,36+,37-/m1/s1
InChIKey
PQOVAJQYXGNAQV-RMCWQMHZSA-N
Compound name
[(3S,8S,9S,10R,13R,14S,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-prop-2-enoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

546.4073 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.41458 243.4
[M+Na]+ 569.39652 251.1
[M+NH4]+ 564.44112 253.4
[M+K]+ 585.37046 240.0
[M-H]- 545.40002 247.3
[M+Na-2H]- 567.38197 244.4
[M]+ 546.40675 245.8
[M]- 546.40785 245.8
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