CID 70699311

16:3 sitosteryl ester

Structural Information

Molecular Formula
C45H74O2
SMILES
CC/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CC[C@@H](CC)C(C)C)C)C
InChI
InChI=1S/C45H74O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-43(46)47-38-29-31-44(6)37(33-38)25-26-39-41-28-27-40(45(41,7)32-30-42(39)44)35(5)23-24-36(9-2)34(3)4/h10-11,13-14,16-17,25,34-36,38-42H,8-9,12,15,18-24,26-33H2,1-7H3/b11-10-,14-13-,17-16-/t35-,36-,38+,39+,40-,41+,42+,44+,45-/m1/s1
InChIKey
PELRREFSFYGONX-KFNYSKCBSA-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] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

646.5689 Da
Monoisotopic Mass

14.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.57618 278.6
[M+Na]+ 669.55812 272.4
[M-H]- 645.56162 276.9
[M+NH4]+ 664.60272 287.0
[M+K]+ 685.53206 262.6
[M+H-H2O]+ 629.56616 269.7
[M+HCOO]- 691.56710 276.5
[M+CH3COO]- 705.58275 276.9
[M+Na-2H]- 667.54357 262.1
[M]+ 646.56835 275.6
[M]- 646.56945 275.6
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.