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

23
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 245.1
[M+Na]+ 569.39652 243.8
[M-H]- 545.40002 249.5
[M+NH4]+ 564.44112 257.5
[M+K]+ 585.37046 237.0
[M+H-H2O]+ 529.40456 235.1
[M+HCOO]- 591.40550 248.1
[M+CH3COO]- 605.42115 256.3
[M+Na-2H]- 567.38197 234.9
[M]+ 546.40675 241.2
[M]- 546.40785 241.2
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

patents stripe