CID 14486684

22:0 stigmasteryl ester

Structural Information

Molecular Formula
C51H90O2
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=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)/C=C/[C@@H](CC)C(C)C)C)C
InChI
InChI=1S/C51H90O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-49(52)53-44-35-37-50(6)43(39-44)31-32-45-47-34-33-46(51(47,7)38-36-48(45)50)41(5)29-30-42(9-2)40(3)4/h29-31,40-42,44-48H,8-28,32-39H2,1-7H3/b30-29+/t41-,42-,44+,45+,46-,47+,48+,50+,51-/m1/s1
InChIKey
JWVQJSBHHUTPSN-FODSKZFFSA-N
Compound name
[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

734.6941 Da
Monoisotopic Mass

19.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.70138 305.1
[M+Na]+ 757.68332 295.3
[M-H]- 733.68682 301.7
[M+NH4]+ 752.72792 309.6
[M+K]+ 773.65726 285.7
[M+H-H2O]+ 717.69136 295.0
[M+HCOO]- 779.69230 300.3
[M+CH3COO]- 793.70795 295.1
[M+Na-2H]- 755.66877 285.5
[M]+ 734.69355 305.3
[M]- 734.69465 305.3
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