CID 70699325

22:1 stigmasteryl ester

Structural Information

Molecular Formula
C51H88O2
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCC(=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/C51H88O2/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/h16-17,29-31,40-42,44-48H,8-15,18-28,32-39H2,1-7H3/b17-16-,30-29+/t41-,42-,44+,45+,46-,47+,48+,50+,51-/m1/s1
InChIKey
NLIOVVITKRXSOR-BWRJRZOPSA-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] (Z)-docos-13-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

732.6784 Da
Monoisotopic Mass

18.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.68568 303.7
[M+Na]+ 755.66762 294.3
[M-H]- 731.67112 300.4
[M+NH4]+ 750.71222 308.3
[M+K]+ 771.64156 284.1
[M+H-H2O]+ 715.67566 293.7
[M+HCOO]- 777.67660 299.2
[M+CH3COO]- 791.69225 294.1
[M+Na-2H]- 753.65307 284.2
[M]+ 732.67785 303.2
[M]- 732.67895 303.2
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

No patent data available for this compound.