CID 69187615

Sitostanyl-22:0

Structural Information

Molecular Formula
C51H94O2
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CC[C@@H](CC)C(C)C)C)C
InChI
InChI=1S/C51H94O2/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/h40-48H,8-39H2,1-7H3/t41-,42-,43+,44+,45+,46-,47+,48+,50+,51-/m1/s1
InChIKey
BBYFITFJULUBHE-UICBENTLSA-N
Compound name
[(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

738.7254 Da
Monoisotopic Mass

21.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.73268 306.8
[M+Na]+ 761.71462 295.7
[M-H]- 737.71812 302.7
[M+NH4]+ 756.75922 311.0
[M+K]+ 777.68856 286.7
[M+H-H2O]+ 721.72266 296.8
[M+HCOO]- 783.72360 300.3
[M+CH3COO]- 797.73925 296.6
[M+Na-2H]- 759.70007 286.2
[M]+ 738.72485 306.3
[M]- 738.72595 306.3
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