CID 102181

(3beta)-stigmast-5-en-3-yl benzoate

Structural Information

Molecular Formula
C36H54O2
SMILES
CC[C@H](CC[C@@H](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=CC=C5)C)C)C(C)C
InChI
InChI=1S/C36H54O2/c1-7-26(24(2)3)14-13-25(4)31-17-18-32-30-16-15-28-23-29(38-34(37)27-11-9-8-10-12-27)19-21-35(28,5)33(30)20-22-36(31,32)6/h8-12,15,24-26,29-33H,7,13-14,16-23H2,1-6H3/t25-,26-,29+,30+,31-,32+,33+,35+,36-/m1/s1
InChIKey
WFQRUMHMFCGSRO-XKKOIZAZSA-N
Compound name
[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

518.41235 Da
Monoisotopic Mass

11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.41963 239.4
[M+Na]+ 541.40157 237.3
[M-H]- 517.40507 243.7
[M+NH4]+ 536.44617 252.8
[M+K]+ 557.37551 230.9
[M+H-H2O]+ 501.40961 229.6
[M+HCOO]- 563.41055 241.4
[M+CH3COO]- 577.42620 251.7
[M+Na-2H]- 539.38702 228.8
[M]+ 518.41180 233.4
[M]- 518.41290 233.4
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

patents stripe